REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p5e_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.368 176.094 0.456 0.000 1.182 175 V CA 0.000 62.483 62.300 0.306 0.000 1.235 175 V CB 0.000 31.958 31.823 0.226 0.000 1.184 176 P HA -0.055 nan 4.420 nan 0.000 0.216 176 P C 1.025 178.373 177.300 0.080 0.000 1.150 176 P CA 1.583 64.699 63.100 0.025 0.000 0.837 176 P CB 0.242 31.878 31.700 -0.107 0.000 0.786 177 D N -2.551 117.840 120.400 -0.015 0.000 2.354 177 D HA -0.155 4.485 4.640 0.000 0.000 0.216 177 D C 0.583 176.601 176.300 -0.470 0.000 0.970 177 D CA 1.125 54.959 54.000 -0.278 0.000 0.905 177 D CB -0.399 40.140 40.800 -0.434 0.000 0.903 177 D HN 0.371 nan 8.370 nan 0.000 0.508 178 Y N -2.434 117.951 120.300 0.143 0.000 2.563 178 Y HA 0.218 4.768 4.550 0.000 0.000 0.250 178 Y C 1.348 177.328 175.900 0.133 0.000 1.126 178 Y CA -0.360 57.804 58.100 0.106 0.000 1.231 178 Y CB -0.056 38.434 38.460 0.051 0.000 1.288 178 Y HN -0.039 nan 8.280 nan 0.000 0.537 179 H N 0.781 119.945 119.070 0.157 0.000 2.289 179 H HA -0.210 4.346 4.556 0.000 0.000 0.296 179 H C 2.176 177.604 175.328 0.167 0.000 1.091 179 H CA 2.402 58.538 56.048 0.145 0.000 1.274 179 H CB 0.124 29.952 29.762 0.109 0.000 1.364 179 H HN 0.434 nan 8.280 nan 0.000 0.490 180 E N 0.001 120.357 120.200 0.259 0.000 2.077 180 E HA -0.191 4.159 4.350 0.000 0.000 0.193 180 E C 1.537 178.272 176.600 0.224 0.000 0.989 180 E CA 1.297 57.821 56.400 0.207 0.000 0.800 180 E CB 0.097 29.875 29.700 0.131 0.000 0.746 180 E HN 0.423 nan 8.360 nan 0.000 0.452 181 D N 0.375 120.895 120.400 0.200 0.000 2.104 181 D HA -0.158 4.482 4.640 0.000 0.000 0.194 181 D C 2.041 178.464 176.300 0.205 0.000 0.994 181 D CA 1.058 55.173 54.000 0.192 0.000 0.830 181 D CB -0.173 40.754 40.800 0.211 0.000 0.959 181 D HN 0.283 nan 8.370 nan 0.000 0.452 182 I N -0.064 120.623 120.570 0.195 0.000 2.252 182 I HA -0.261 3.909 4.170 0.000 0.000 0.245 182 I C 2.344 178.560 176.117 0.164 0.000 1.102 182 I CA 0.977 62.373 61.300 0.159 0.000 1.385 182 I CB -0.196 37.844 38.000 0.066 0.000 1.064 182 I HN 0.067 nan 8.210 nan 0.000 0.414 183 H N 0.570 119.708 119.070 0.113 0.000 2.319 183 H HA -0.193 4.364 4.556 0.000 0.000 0.299 183 H C 2.245 177.688 175.328 0.192 0.000 1.092 183 H CA 2.459 58.597 56.048 0.150 0.000 1.302 183 H CB -0.156 29.712 29.762 0.177 0.000 1.373 183 H HN 0.125 nan 8.280 nan 0.000 0.497 184 T N -0.139 114.572 114.554 0.262 0.000 2.788 184 T HA -0.198 4.152 4.350 0.000 0.000 0.268 184 T C 1.519 176.319 174.700 0.166 0.000 1.044 184 T CA 1.450 63.671 62.100 0.201 0.000 1.139 184 T CB -0.583 68.410 68.868 0.208 0.000 0.867 184 T HN 0.407 nan 8.240 nan 0.000 0.454 185 Y N 1.731 122.059 120.300 0.046 0.000 2.133 185 Y HA 0.015 4.565 4.550 0.000 0.000 0.287 185 Y C 1.980 177.887 175.900 0.012 0.000 1.134 185 Y CA 0.855 58.971 58.100 0.027 0.000 1.133 185 Y CB -0.682 37.788 38.460 0.017 0.000 0.987 185 Y HN 0.123 nan 8.280 nan 0.000 0.502 186 L N -0.266 120.878 121.223 -0.133 0.000 2.079 186 L HA -0.250 4.090 4.340 0.000 0.000 0.210 186 L C 2.636 179.508 176.870 0.003 0.000 1.081 186 L CA 1.175 55.881 54.840 -0.224 0.000 0.752 186 L CB -0.529 41.305 42.059 -0.376 0.000 0.896 186 L HN 0.112 nan 8.230 nan 0.000 0.433 187 R N 0.053 120.585 120.500 0.054 0.000 2.096 187 R HA -0.179 4.161 4.340 0.000 0.000 0.235 187 R C 2.072 178.382 176.300 0.016 0.000 1.127 187 R CA 1.313 57.452 56.100 0.065 0.000 0.968 187 R CB -0.436 29.858 30.300 -0.011 0.000 0.861 187 R HN 0.508 nan 8.270 nan 0.000 0.440 188 E N -0.143 120.041 120.200 -0.027 0.000 2.107 188 E HA -0.113 4.237 4.350 0.000 0.000 0.191 188 E C 1.747 178.290 176.600 -0.094 0.000 0.982 188 E CA 0.752 57.131 56.400 -0.034 0.000 0.809 188 E CB 0.189 29.895 29.700 0.010 0.000 0.756 188 E HN 0.064 nan 8.360 nan 0.000 0.459 189 M N 1.031 120.493 119.600 -0.231 0.000 2.236 189 M HA -0.103 4.378 4.480 0.000 0.000 0.266 189 M C 2.153 178.397 176.300 -0.092 0.000 1.070 189 M CA 1.372 56.529 55.300 -0.240 0.000 1.137 189 M CB -0.800 31.511 32.600 -0.482 0.000 1.378 189 M HN 0.241 nan 8.290 nan 0.000 0.426 190 E N 0.116 120.302 120.200 -0.023 0.000 2.160 190 E HA -0.138 4.212 4.350 0.000 0.000 0.195 190 E C 1.775 178.395 176.600 0.035 0.000 0.991 190 E CA 1.526 57.958 56.400 0.053 0.000 0.810 190 E CB -0.576 29.224 29.700 0.167 0.000 0.742 190 E HN 0.250 nan 8.360 nan 0.000 0.466 191 V N 1.895 121.821 119.914 0.019 0.000 2.295 191 V HA -0.233 3.887 4.120 0.000 0.000 0.246 191 V C 2.326 178.428 176.094 0.012 0.000 1.049 191 V CA 2.152 64.463 62.300 0.019 0.000 1.024 191 V CB -0.463 31.370 31.823 0.017 0.000 0.648 191 V HN 0.273 nan 8.190 nan 0.000 0.447 192 K N -0.510 119.890 120.400 -0.001 0.000 2.217 192 K HA -0.027 4.293 4.320 0.000 0.000 0.202 192 K C 1.842 178.445 176.600 0.004 0.000 1.051 192 K CA 1.216 57.504 56.287 0.001 0.000 0.952 192 K CB -0.732 31.766 32.500 -0.004 0.000 0.736 192 K HN 0.462 nan 8.250 nan 0.000 0.453 193 C N 1.785 121.088 119.300 0.005 0.000 2.673 193 C HA 0.150 4.610 4.460 0.000 0.000 0.274 193 C C 1.076 176.086 174.990 0.033 0.000 1.276 193 C CA -0.821 58.207 59.018 0.016 0.000 1.701 193 C CB -1.135 26.613 27.740 0.013 0.000 1.836 193 C HN 0.317 nan 8.230 nan 0.000 0.596 194 K N 2.414 122.834 120.400 0.033 0.000 2.416 194 K HA 0.176 4.496 4.320 0.000 0.000 0.283 194 K C -2.324 174.305 176.600 0.048 0.000 1.037 194 K CA -0.835 55.480 56.287 0.046 0.000 0.995 194 K CB 0.467 32.991 32.500 0.040 0.000 0.938 194 K HN 0.094 nan 8.250 nan 0.000 0.475 195 P HA -0.033 nan 4.420 nan 0.000 0.272 195 P C -1.341 176.024 177.300 0.108 0.000 1.230 195 P CA -0.265 62.887 63.100 0.086 0.000 0.788 195 P CB 0.456 32.245 31.700 0.148 0.000 0.949 196 K N 2.294 122.768 120.400 0.123 0.000 2.363 196 K HA 0.124 4.444 4.320 0.000 0.000 0.289 196 K C -0.605 176.100 176.600 0.174 0.000 1.063 196 K CA -0.350 56.012 56.287 0.125 0.000 0.967 196 K CB -0.109 32.451 32.500 0.100 0.000 0.987 196 K HN 0.146 nan 8.250 nan 0.000 0.473 197 V N 4.206 124.163 119.914 0.072 0.000 2.644 197 V HA 0.001 4.121 4.120 0.000 0.000 0.305 197 V C 1.337 177.422 176.094 -0.017 0.000 1.053 197 V CA 1.145 63.450 62.300 0.008 0.000 1.186 197 V CB 0.364 32.165 31.823 -0.038 0.000 0.895 197 V HN 1.112 nan 8.190 nan 0.000 0.490 198 G N 4.312 113.053 108.800 -0.098 0.000 2.323 198 G HA2 -0.324 3.637 3.960 0.000 0.000 0.292 198 G HA3 -0.324 3.637 3.960 0.000 0.000 0.292 198 G C 0.212 175.064 174.900 -0.081 0.000 1.040 198 G CA 0.790 45.809 45.100 -0.134 0.000 0.942 198 G HN 1.416 nan 8.290 nan 0.000 0.506 199 Y N -2.827 117.467 120.300 -0.010 0.000 2.373 199 Y HA 0.273 4.823 4.550 0.000 0.000 0.293 199 Y C 2.344 178.242 175.900 -0.004 0.000 1.129 199 Y CA 1.281 59.376 58.100 -0.008 0.000 1.226 199 Y CB -0.471 37.986 38.460 -0.003 0.000 1.000 199 Y HN 0.267 nan 8.280 nan 0.000 0.549 200 M N 1.478 120.890 119.600 -0.312 0.000 2.202 200 M HA -0.133 4.347 4.480 0.000 0.000 0.262 200 M C 1.708 177.983 176.300 -0.040 0.000 1.063 200 M CA 1.334 56.541 55.300 -0.154 0.000 1.097 200 M CB -0.624 31.802 32.600 -0.288 0.000 1.382 200 M HN 0.288 nan 8.290 nan 0.000 0.413 201 K N -0.737 119.631 120.400 -0.053 0.000 2.280 201 K HA -0.117 4.203 4.320 0.000 0.000 0.202 201 K C 1.375 177.979 176.600 0.006 0.000 1.047 201 K CA 0.783 57.056 56.287 -0.024 0.000 0.942 201 K CB 0.012 32.492 32.500 -0.032 0.000 0.739 201 K HN 0.239 nan 8.250 nan 0.000 0.457 202 K N 0.372 120.793 120.400 0.035 0.000 2.358 202 K HA 0.078 4.398 4.320 0.000 0.000 0.197 202 K C 0.120 176.751 176.600 0.050 0.000 1.025 202 K CA 0.265 56.577 56.287 0.041 0.000 1.104 202 K CB 0.709 33.238 32.500 0.048 0.000 0.855 202 K HN 0.117 nan 8.250 nan 0.000 0.531 203 Q N 1.811 121.654 119.800 0.071 0.000 2.349 203 Q HA 0.136 4.477 4.340 0.000 0.000 0.254 203 Q C -1.783 174.244 176.000 0.045 0.000 0.980 203 Q CA -1.563 54.284 55.803 0.073 0.000 0.924 203 Q CB 1.343 30.156 28.738 0.124 0.000 1.209 203 Q HN -0.010 nan 8.270 nan 0.000 0.445 204 P HA -0.070 nan 4.420 nan 0.000 0.225 204 P C 0.343 177.657 177.300 0.024 0.000 1.156 204 P CA 0.940 64.053 63.100 0.022 0.000 0.787 204 P CB 0.588 32.297 31.700 0.016 0.000 0.802 205 D N -0.679 119.741 120.400 0.033 0.000 2.449 205 D HA 0.153 4.793 4.640 0.000 0.000 0.210 205 D C 0.720 177.044 176.300 0.040 0.000 1.094 205 D CA -0.052 53.968 54.000 0.033 0.000 0.846 205 D CB 0.329 41.150 40.800 0.034 0.000 1.003 205 D HN 0.195 nan 8.370 nan 0.000 0.504 206 I N -2.132 118.469 120.570 0.051 0.000 2.934 206 I HA 0.663 4.833 4.170 0.000 0.000 0.306 206 I C -0.416 175.731 176.117 0.050 0.000 1.110 206 I CA -0.833 60.503 61.300 0.060 0.000 1.019 206 I CB 2.264 40.317 38.000 0.088 0.000 1.227 206 I HN -0.197 nan 8.210 nan 0.000 0.434 207 T N -1.182 113.397 114.554 0.042 0.000 2.864 207 T HA 0.398 4.748 4.350 0.000 0.000 0.289 207 T C 0.408 175.118 174.700 0.017 0.000 1.082 207 T CA -0.804 61.306 62.100 0.017 0.000 1.009 207 T CB 1.450 70.324 68.868 0.009 0.000 1.234 207 T HN 0.614 nan 8.240 nan 0.000 0.526 208 N N 0.597 119.290 118.700 -0.012 0.000 2.223 208 N HA -0.097 4.644 4.740 0.000 0.000 0.185 208 N C 1.975 177.505 175.510 0.034 0.000 1.016 208 N CA 1.472 54.517 53.050 -0.008 0.000 0.863 208 N CB -0.490 37.976 38.487 -0.034 0.000 0.983 208 N HN 0.661 nan 8.380 nan 0.000 0.429 209 S N 0.522 116.240 115.700 0.030 0.000 2.383 209 S HA 0.009 4.479 4.470 0.000 0.000 0.227 209 S C 1.956 176.592 174.600 0.060 0.000 1.026 209 S CA 0.642 58.869 58.200 0.044 0.000 0.981 209 S CB 0.009 63.223 63.200 0.023 0.000 0.818 209 S HN 0.188 nan 8.310 nan 0.000 0.472 210 M N 0.685 120.318 119.600 0.054 0.000 2.132 210 M HA -0.036 4.444 4.480 0.000 0.000 0.263 210 M C 2.548 178.899 176.300 0.086 0.000 1.065 210 M CA 1.437 56.775 55.300 0.063 0.000 1.122 210 M CB -0.409 32.225 32.600 0.057 0.000 1.365 210 M HN 0.312 nan 8.290 nan 0.000 0.411 211 R N 0.704 121.261 120.500 0.094 0.000 2.081 211 R HA -0.143 4.197 4.340 0.000 0.000 0.235 211 R C 2.150 178.518 176.300 0.114 0.000 1.131 211 R CA 1.666 57.836 56.100 0.116 0.000 0.960 211 R CB -0.247 30.125 30.300 0.119 0.000 0.856 211 R HN 0.368 nan 8.270 nan 0.000 0.436 212 A N 1.156 124.040 122.820 0.108 0.000 1.902 212 A HA -0.151 4.170 4.320 0.000 0.000 0.217 212 A C 2.161 179.821 177.584 0.127 0.000 1.181 212 A CA 1.419 53.530 52.037 0.123 0.000 0.623 212 A CB -0.501 18.600 19.000 0.168 0.000 0.818 212 A HN 0.353 nan 8.150 nan 0.000 0.443 213 I N -0.896 119.747 120.570 0.122 0.000 2.163 213 I HA -0.264 3.906 4.170 0.000 0.000 0.243 213 I C 2.462 178.681 176.117 0.170 0.000 1.085 213 I CA 1.433 62.809 61.300 0.125 0.000 1.347 213 I CB -0.294 37.757 38.000 0.086 0.000 1.044 213 I HN 0.417 nan 8.210 nan 0.000 0.408 214 L N 0.395 121.718 121.223 0.168 0.000 2.017 214 L HA -0.173 4.167 4.340 0.000 0.000 0.208 214 L C 2.409 179.439 176.870 0.268 0.000 1.073 214 L CA 1.816 56.802 54.840 0.243 0.000 0.745 214 L CB -0.457 41.719 42.059 0.195 0.000 0.894 214 L HN -0.018 nan 8.230 nan 0.000 0.432 215 V N -0.013 119.999 119.914 0.163 0.000 2.407 215 V HA -0.300 3.820 4.120 0.000 0.000 0.248 215 V C 2.427 178.571 176.094 0.083 0.000 1.055 215 V CA 2.070 64.428 62.300 0.097 0.000 1.049 215 V CB -0.880 30.968 31.823 0.043 0.000 0.662 215 V HN 0.622 nan 8.190 nan 0.000 0.455 216 D N -1.295 119.172 120.400 0.111 0.000 2.144 216 D HA -0.244 4.397 4.640 0.000 0.000 0.200 216 D C 2.003 178.396 176.300 0.155 0.000 0.978 216 D CA 1.440 55.500 54.000 0.101 0.000 0.833 216 D CB 0.001 40.864 40.800 0.105 0.000 0.961 216 D HN 0.616 nan 8.370 nan 0.000 0.470 217 W N 1.675 123.001 121.300 0.043 0.000 2.388 217 W HA -0.070 4.590 4.660 0.000 0.000 0.294 217 W C 2.083 178.641 176.519 0.066 0.000 1.212 217 W CA 0.847 58.224 57.345 0.054 0.000 1.271 217 W CB -0.516 28.980 29.460 0.060 0.000 1.126 217 W HN -0.066 nan 8.180 nan 0.000 0.535 218 L N -0.148 121.020 121.223 -0.092 0.000 2.131 218 L HA -0.226 4.114 4.340 0.000 0.000 0.210 218 L C 2.241 178.989 176.870 -0.203 0.000 1.092 218 L CA 1.140 55.816 54.840 -0.274 0.000 0.759 218 L CB -1.191 40.817 42.059 -0.084 0.000 0.903 218 L HN -0.143 nan 8.230 nan 0.000 0.435 219 V N -0.097 119.757 119.914 -0.100 0.000 2.295 219 V HA -0.269 3.851 4.120 0.000 0.000 0.246 219 V C 2.361 178.409 176.094 -0.076 0.000 1.049 219 V CA 1.794 64.059 62.300 -0.059 0.000 1.024 219 V CB -0.577 31.238 31.823 -0.013 0.000 0.648 219 V HN 0.472 nan 8.190 nan 0.000 0.447 220 E N 0.115 120.260 120.200 -0.092 0.000 2.097 220 E HA -0.208 4.143 4.350 0.000 0.000 0.196 220 E C 2.260 178.770 176.600 -0.150 0.000 1.000 220 E CA 1.710 58.058 56.400 -0.087 0.000 0.804 220 E CB -0.329 29.353 29.700 -0.030 0.000 0.740 220 E HN 0.485 nan 8.360 nan 0.000 0.454 221 V N 0.917 120.650 119.914 -0.303 0.000 2.358 221 V HA -0.180 3.940 4.120 0.000 0.000 0.246 221 V C 2.390 178.457 176.094 -0.045 0.000 1.047 221 V CA 1.933 64.091 62.300 -0.236 0.000 1.035 221 V CB -0.955 30.563 31.823 -0.509 0.000 0.658 221 V HN 0.409 nan 8.190 nan 0.000 0.452 222 G N -0.393 108.367 108.800 -0.066 0.000 2.422 222 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 222 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 222 G C 1.492 176.403 174.900 0.019 0.000 1.146 222 G CA 0.685 45.788 45.100 0.006 0.000 0.769 222 G HN 0.482 nan 8.290 nan 0.000 0.547 223 E N 0.330 120.520 120.200 -0.016 0.000 2.112 223 E HA -0.024 4.326 4.350 0.000 0.000 0.190 223 E C 2.316 178.877 176.600 -0.064 0.000 0.979 223 E CA 0.941 57.328 56.400 -0.021 0.000 0.814 223 E CB -0.292 29.395 29.700 -0.021 0.000 0.762 223 E HN 0.503 nan 8.360 nan 0.000 0.460 224 E N 0.173 120.302 120.200 -0.118 0.000 2.085 224 E HA -0.180 4.170 4.350 0.000 0.000 0.194 224 E C 0.892 177.252 176.600 -0.400 0.000 0.994 224 E CA 1.235 57.469 56.400 -0.277 0.000 0.801 224 E CB -0.236 29.242 29.700 -0.369 0.000 0.743 224 E HN 0.304 nan 8.360 nan 0.000 0.453 225 Y N 0.365 120.617 120.300 -0.080 0.000 2.524 225 Y HA 0.344 4.894 4.550 0.000 0.000 0.266 225 Y C -0.158 175.717 175.900 -0.041 0.000 1.180 225 Y CA -0.109 57.943 58.100 -0.079 0.000 1.244 225 Y CB 0.223 38.599 38.460 -0.139 0.000 1.125 225 Y HN -0.146 nan 8.280 nan 0.000 0.524 226 K N 0.975 121.409 120.400 0.057 0.000 3.451 226 K HA -0.210 4.110 4.320 0.000 0.000 0.273 226 K C -0.700 175.946 176.600 0.077 0.000 0.944 226 K CA 0.278 56.593 56.287 0.045 0.000 0.734 226 K CB -1.830 30.682 32.500 0.020 0.000 1.437 226 K HN 0.385 nan 8.250 nan 0.000 0.454 227 L N 0.897 122.173 121.223 0.088 0.000 2.439 227 L HA 0.189 4.529 4.340 0.000 0.000 0.259 227 L C 1.223 178.145 176.870 0.087 0.000 1.129 227 L CA -0.949 53.946 54.840 0.093 0.000 0.803 227 L CB 0.561 42.678 42.059 0.097 0.000 1.161 227 L HN 0.145 nan 8.230 nan 0.000 0.462 228 Q N 1.105 120.956 119.800 0.085 0.000 2.364 228 Q HA 0.014 4.354 4.340 0.000 0.000 0.267 228 Q C 0.598 176.658 176.000 0.100 0.000 0.999 228 Q CA 0.064 55.919 55.803 0.086 0.000 0.886 228 Q CB 0.520 29.299 28.738 0.068 0.000 1.243 228 Q HN 0.447 nan 8.270 nan 0.000 0.415 229 N N 1.747 120.519 118.700 0.120 0.000 2.205 229 N HA -0.197 4.543 4.740 0.000 0.000 0.186 229 N C 1.373 176.986 175.510 0.171 0.000 1.015 229 N CA 0.997 54.142 53.050 0.158 0.000 0.862 229 N CB 0.124 38.715 38.487 0.174 0.000 0.986 229 N HN 0.542 nan 8.380 nan 0.000 0.429 230 E N 0.550 120.788 120.200 0.063 0.000 2.118 230 E HA -0.108 4.242 4.350 0.000 0.000 0.195 230 E C 1.548 178.184 176.600 0.060 0.000 0.992 230 E CA 1.493 57.901 56.400 0.014 0.000 0.804 230 E CB -0.483 29.212 29.700 -0.007 0.000 0.741 230 E HN 0.246 nan 8.360 nan 0.000 0.458 231 T N 1.643 116.239 114.554 0.070 0.000 2.684 231 T HA -0.136 4.214 4.350 0.000 0.000 0.267 231 T C 1.717 176.418 174.700 0.003 0.000 1.036 231 T CA 1.183 63.313 62.100 0.050 0.000 1.148 231 T CB -0.374 68.542 68.868 0.079 0.000 0.863 231 T HN 0.188 nan 8.240 nan 0.000 0.436 232 L N 0.382 121.630 121.223 0.041 0.000 2.012 232 L HA -0.204 4.137 4.340 0.000 0.000 0.210 232 L C 2.357 179.184 176.870 -0.071 0.000 1.073 232 L CA 2.180 57.013 54.840 -0.011 0.000 0.748 232 L CB -0.661 41.406 42.059 0.014 0.000 0.891 232 L HN 0.356 nan 8.230 nan 0.000 0.431 233 H N -0.144 118.868 119.070 -0.097 0.000 2.319 233 H HA -0.169 4.387 4.556 0.000 0.000 0.299 233 H C 2.313 177.514 175.328 -0.212 0.000 1.092 233 H CA 2.047 58.025 56.048 -0.118 0.000 1.302 233 H CB -0.323 29.386 29.762 -0.088 0.000 1.373 233 H HN 0.260 nan 8.280 nan 0.000 0.497 234 L N -0.281 120.842 121.223 -0.167 0.000 2.013 234 L HA -0.260 4.080 4.340 0.000 0.000 0.212 234 L C 2.738 179.035 176.870 -0.955 0.000 1.073 234 L CA 1.104 55.611 54.840 -0.554 0.000 0.753 234 L CB -0.634 41.107 42.059 -0.530 0.000 0.890 234 L HN 0.365 nan 8.230 nan 0.000 0.432 235 A N -0.310 122.161 122.820 -0.582 0.000 1.883 235 A HA -0.183 4.137 4.320 0.000 0.000 0.217 235 A C 2.307 179.744 177.584 -0.246 0.000 1.186 235 A CA 2.097 53.891 52.037 -0.406 0.000 0.624 235 A CB -0.936 17.966 19.000 -0.163 0.000 0.822 235 A HN 0.224 nan 8.150 nan 0.000 0.444 236 V N 1.367 121.170 119.914 -0.185 0.000 2.343 236 V HA -0.279 3.841 4.120 0.000 0.000 0.247 236 V C 2.523 178.587 176.094 -0.050 0.000 1.051 236 V CA 2.118 64.366 62.300 -0.086 0.000 1.036 236 V CB -1.060 30.705 31.823 -0.098 0.000 0.654 236 V HN 0.794 nan 8.190 nan 0.000 0.451 237 N N -0.199 118.434 118.700 -0.113 0.000 2.120 237 N HA -0.215 4.525 4.740 0.000 0.000 0.188 237 N C 1.980 177.550 175.510 0.101 0.000 1.024 237 N CA 1.755 54.793 53.050 -0.020 0.000 0.852 237 N CB -0.160 38.296 38.487 -0.051 0.000 1.003 237 N HN 0.488 nan 8.380 nan 0.000 0.424 238 Y N 1.470 121.748 120.300 -0.036 0.000 2.145 238 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 238 Y C 2.536 178.431 175.900 -0.009 0.000 1.145 238 Y CA 0.276 58.350 58.100 -0.043 0.000 1.148 238 Y CB -0.949 37.461 38.460 -0.084 0.000 0.981 238 Y HN 0.023 nan 8.280 nan 0.000 0.507 239 I N 0.113 120.764 120.570 0.135 0.000 2.127 239 I HA -0.323 3.847 4.170 0.000 0.000 0.241 239 I C 2.123 178.281 176.117 0.069 0.000 1.075 239 I CA 1.766 63.119 61.300 0.090 0.000 1.334 239 I CB -0.411 37.631 38.000 0.070 0.000 1.040 239 I HN 0.108 nan 8.210 nan 0.000 0.405 240 D N 0.614 121.048 120.400 0.058 0.000 2.123 240 D HA -0.164 4.476 4.640 0.000 0.000 0.196 240 D C 2.385 178.566 176.300 -0.197 0.000 0.992 240 D CA 1.311 55.300 54.000 -0.018 0.000 0.833 240 D CB -0.239 40.665 40.800 0.173 0.000 0.954 240 D HN 0.300 nan 8.370 nan 0.000 0.455 241 R N -0.458 120.021 120.500 -0.035 0.000 2.092 241 R HA -0.083 4.257 4.340 0.000 0.000 0.231 241 R C 2.291 178.543 176.300 -0.080 0.000 1.119 241 R CA 0.666 56.737 56.100 -0.049 0.000 0.970 241 R CB -0.439 29.875 30.300 0.023 0.000 0.864 241 R HN 0.171 nan 8.270 nan 0.000 0.440 242 F N 1.317 121.178 119.950 -0.149 0.000 2.102 242 F HA -0.135 4.392 4.527 0.000 0.000 0.298 242 F C 1.700 177.377 175.800 -0.205 0.000 1.105 242 F CA 1.462 59.374 58.000 -0.146 0.000 1.239 242 F CB -0.054 38.884 39.000 -0.103 0.000 0.991 242 F HN -0.108 nan 8.300 nan 0.000 0.474 243 L N -0.642 120.501 121.223 -0.133 0.000 2.465 243 L HA -0.116 4.224 4.340 0.000 0.000 0.224 243 L C 2.172 178.699 176.870 -0.571 0.000 1.145 243 L CA 0.620 55.259 54.840 -0.335 0.000 0.834 243 L CB -0.681 41.180 42.059 -0.329 0.000 0.944 243 L HN 0.056 nan 8.230 nan 0.000 0.451 244 S N -0.682 114.669 115.700 -0.583 0.000 2.481 244 S HA -0.071 4.399 4.470 0.000 0.000 0.231 244 S C 1.849 176.329 174.600 -0.199 0.000 0.996 244 S CA 1.253 59.251 58.200 -0.338 0.000 0.942 244 S CB 0.055 63.127 63.200 -0.213 0.000 0.768 244 S HN 0.633 nan 8.310 nan 0.000 0.520 245 S N -0.910 114.630 115.700 -0.266 0.000 2.649 245 S HA 0.405 4.875 4.470 0.000 0.000 0.246 245 S C 0.172 174.597 174.600 -0.293 0.000 1.057 245 S CA -0.446 57.611 58.200 -0.237 0.000 1.051 245 S CB 0.312 63.379 63.200 -0.222 0.000 1.018 245 S HN 0.126 nan 8.310 nan 0.000 0.569 246 M N 3.338 122.691 119.600 -0.411 0.000 2.190 246 M HA 0.462 4.942 4.480 0.000 0.000 0.312 246 M C -0.363 175.815 176.300 -0.204 0.000 0.990 246 M CA -0.410 54.648 55.300 -0.404 0.000 0.927 246 M CB 1.503 33.597 32.600 -0.843 0.000 1.571 246 M HN 0.335 nan 8.290 nan 0.000 0.427 247 S N 2.858 118.495 115.700 -0.105 0.000 2.528 247 S HA 0.616 5.086 4.470 0.000 0.000 0.277 247 S C -0.329 174.279 174.600 0.012 0.000 1.297 247 S CA -0.543 57.642 58.200 -0.025 0.000 1.052 247 S CB 0.653 63.845 63.200 -0.014 0.000 0.917 247 S HN 0.512 nan 8.310 nan 0.000 0.492 248 V N 4.956 124.904 119.914 0.057 0.000 2.531 248 V HA 0.365 4.485 4.120 0.000 0.000 0.301 248 V C 0.104 176.241 176.094 0.070 0.000 1.034 248 V CA -0.892 61.461 62.300 0.088 0.000 0.865 248 V CB 1.638 33.550 31.823 0.149 0.000 0.995 248 V HN 0.940 nan 8.190 nan 0.000 0.424 249 L N 4.392 125.650 121.223 0.058 0.000 2.473 249 L HA 0.299 4.639 4.340 0.000 0.000 0.268 249 L C 1.911 178.817 176.870 0.059 0.000 1.215 249 L CA -0.164 54.706 54.840 0.051 0.000 0.823 249 L CB 0.504 42.588 42.059 0.043 0.000 1.099 249 L HN 0.836 nan 8.230 nan 0.000 0.483 250 R N 0.929 121.460 120.500 0.052 0.000 2.148 250 R HA -0.057 4.283 4.340 0.000 0.000 0.227 250 R C 1.586 177.923 176.300 0.060 0.000 1.103 250 R CA 1.222 57.355 56.100 0.054 0.000 0.983 250 R CB -0.662 29.662 30.300 0.040 0.000 0.874 250 R HN 0.788 nan 8.270 nan 0.000 0.451 251 G N 0.614 109.451 108.800 0.063 0.000 2.625 251 G HA2 -0.114 3.847 3.960 0.000 0.000 0.214 251 G HA3 -0.114 3.847 3.960 0.000 0.000 0.214 251 G C 1.083 176.087 174.900 0.174 0.000 1.132 251 G CA 0.158 45.310 45.100 0.088 0.000 0.782 251 G HN 0.138 nan 8.290 nan 0.000 0.538 252 K N -0.525 119.945 120.400 0.118 0.000 2.402 252 K HA 0.265 4.585 4.320 0.000 0.000 0.204 252 K C 1.821 178.426 176.600 0.009 0.000 1.056 252 K CA -0.424 55.897 56.287 0.057 0.000 1.069 252 K CB 0.221 32.731 32.500 0.017 0.000 0.888 252 K HN 0.266 nan 8.250 nan 0.000 0.546 253 L N 2.020 123.281 121.223 0.064 0.000 2.042 253 L HA -0.143 4.197 4.340 0.000 0.000 0.210 253 L C 2.273 179.173 176.870 0.050 0.000 1.076 253 L CA 1.973 56.848 54.840 0.059 0.000 0.749 253 L CB -0.272 41.834 42.059 0.079 0.000 0.893 253 L HN 0.223 nan 8.230 nan 0.000 0.432 254 Q N -1.350 118.504 119.800 0.091 0.000 2.167 254 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 254 Q C 2.182 178.222 176.000 0.067 0.000 0.970 254 Q CA 1.424 57.290 55.803 0.105 0.000 0.855 254 Q CB -0.121 28.652 28.738 0.059 0.000 0.911 254 Q HN 0.512 nan 8.270 nan 0.000 0.438 255 L N -0.210 120.863 121.223 -0.251 0.000 2.046 255 L HA -0.144 4.196 4.340 0.000 0.000 0.208 255 L C 2.042 178.732 176.870 -0.299 0.000 1.077 255 L CA 1.391 55.866 54.840 -0.608 0.000 0.747 255 L CB -0.537 40.870 42.059 -1.086 0.000 0.896 255 L HN 0.016 nan 8.230 nan 0.000 0.432 256 V N 0.102 119.869 119.914 -0.247 0.000 2.295 256 V HA -0.225 3.895 4.120 0.000 0.000 0.246 256 V C 2.615 178.605 176.094 -0.173 0.000 1.049 256 V CA 1.878 63.993 62.300 -0.309 0.000 1.024 256 V CB -1.681 29.969 31.823 -0.288 0.000 0.648 256 V HN 0.621 nan 8.190 nan 0.000 0.447 257 G N -0.614 108.181 108.800 -0.009 0.000 2.422 257 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 257 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 257 G C 1.679 176.670 174.900 0.152 0.000 1.146 257 G CA 1.488 46.655 45.100 0.112 0.000 0.769 257 G HN 0.485 nan 8.290 nan 0.000 0.547 258 T N 1.669 116.344 114.554 0.203 0.000 2.737 258 T HA 0.040 4.390 4.350 0.000 0.000 0.265 258 T C 2.837 177.501 174.700 -0.059 0.000 1.038 258 T CA 1.447 63.674 62.100 0.212 0.000 1.144 258 T CB -0.372 68.676 68.868 0.300 0.000 0.866 258 T HN 0.358 nan 8.240 nan 0.000 0.434 259 A N 1.574 124.316 122.820 -0.130 0.000 1.902 259 A HA 0.136 4.456 4.320 0.000 0.000 0.217 259 A C 2.662 180.130 177.584 -0.194 0.000 1.181 259 A CA 1.872 53.781 52.037 -0.213 0.000 0.623 259 A CB -1.162 17.692 19.000 -0.244 0.000 0.818 259 A HN 0.506 nan 8.150 nan 0.000 0.443 260 A N -1.154 121.591 122.820 -0.125 0.000 1.908 260 A HA -0.149 4.171 4.320 0.000 0.000 0.218 260 A C 2.185 179.775 177.584 0.011 0.000 1.181 260 A CA 2.276 54.316 52.037 0.004 0.000 0.627 260 A CB -0.467 18.549 19.000 0.027 0.000 0.818 260 A HN 0.525 nan 8.150 nan 0.000 0.445 261 M N -0.962 118.599 119.600 -0.065 0.000 2.175 261 M HA -0.011 4.469 4.480 0.000 0.000 0.264 261 M C 1.832 177.994 176.300 -0.231 0.000 1.063 261 M CA 1.303 56.569 55.300 -0.056 0.000 1.119 261 M CB -0.483 32.157 32.600 0.067 0.000 1.377 261 M HN 0.389 nan 8.290 nan 0.000 0.415 262 L N -0.316 120.526 121.223 -0.636 0.000 2.017 262 L HA -0.124 4.216 4.340 0.000 0.000 0.208 262 L C 1.985 178.673 176.870 -0.302 0.000 1.073 262 L CA 1.888 56.178 54.840 -0.917 0.000 0.745 262 L CB -0.810 40.672 42.059 -0.962 0.000 0.894 262 L HN 0.379 nan 8.230 nan 0.000 0.432 263 L N -0.507 120.622 121.223 -0.158 0.000 2.017 263 L HA -0.191 4.149 4.340 0.000 0.000 0.208 263 L C 2.694 179.664 176.870 0.167 0.000 1.073 263 L CA 1.295 56.127 54.840 -0.014 0.000 0.745 263 L CB -0.933 41.085 42.059 -0.069 0.000 0.894 263 L HN 0.402 nan 8.230 nan 0.000 0.432 264 A N -0.819 122.146 122.820 0.242 0.000 1.933 264 A HA -0.196 4.124 4.320 0.000 0.000 0.218 264 A C 2.493 180.190 177.584 0.189 0.000 1.175 264 A CA 2.078 54.255 52.037 0.232 0.000 0.628 264 A CB -0.577 18.415 19.000 -0.013 0.000 0.814 264 A HN 0.386 nan 8.150 nan 0.000 0.444 265 S N -0.365 115.411 115.700 0.126 0.000 2.368 265 S HA -0.144 4.327 4.470 0.000 0.000 0.225 265 S C 1.966 176.647 174.600 0.135 0.000 1.030 265 S CA 1.613 59.904 58.200 0.151 0.000 0.999 265 S CB -0.214 63.127 63.200 0.235 0.000 0.844 265 S HN 0.625 nan 8.310 nan 0.000 0.459 266 K N 0.016 120.483 120.400 0.112 0.000 2.057 266 K HA -0.047 4.274 4.320 0.000 0.000 0.206 266 K C 1.862 178.538 176.600 0.127 0.000 1.050 266 K CA 1.227 57.572 56.287 0.096 0.000 0.935 266 K CB -0.255 32.283 32.500 0.064 0.000 0.715 266 K HN 0.336 nan 8.250 nan 0.000 0.439 267 F N 1.711 121.690 119.950 0.048 0.000 2.113 267 F HA -0.184 4.343 4.527 0.000 0.000 0.297 267 F C 2.265 178.087 175.800 0.036 0.000 1.103 267 F CA 1.596 59.630 58.000 0.056 0.000 1.248 267 F CB 0.185 39.251 39.000 0.110 0.000 0.999 267 F HN -0.059 nan 8.300 nan 0.000 0.475 268 E N 0.026 120.370 120.200 0.240 0.000 2.251 268 E HA 0.034 4.384 4.350 0.000 0.000 0.194 268 E C 0.280 176.896 176.600 0.028 0.000 0.964 268 E CA 0.226 56.712 56.400 0.144 0.000 0.868 268 E CB -0.068 29.773 29.700 0.235 0.000 0.828 268 E HN 0.209 nan 8.360 nan 0.000 0.481 269 E N 0.451 120.675 120.200 0.040 0.000 2.343 269 E HA 0.104 4.454 4.350 0.000 0.000 0.269 269 E C 1.309 177.865 176.600 -0.074 0.000 1.047 269 E CA -0.153 56.253 56.400 0.010 0.000 0.874 269 E CB 1.169 30.908 29.700 0.065 0.000 1.033 269 E HN 0.183 nan 8.360 nan 0.000 0.409 270 I N 1.066 121.543 120.570 -0.156 0.000 2.179 270 I HA -0.263 3.907 4.170 0.000 0.000 0.242 270 I C 0.315 176.157 176.117 -0.458 0.000 1.088 270 I CA 1.402 62.469 61.300 -0.388 0.000 1.357 270 I CB -0.003 37.663 38.000 -0.557 0.000 1.051 270 I HN 0.383 nan 8.210 nan 0.000 0.409 271 Y N 1.434 121.746 120.300 0.021 0.000 2.748 271 Y HA 0.359 4.909 4.550 0.000 0.000 0.359 271 Y C -2.181 173.741 175.900 0.037 0.000 1.030 271 Y CA -3.518 54.596 58.100 0.024 0.000 1.169 271 Y CB -0.493 37.979 38.460 0.019 0.000 1.127 271 Y HN 0.000 nan 8.280 nan 0.000 0.644 272 P HA 0.118 nan 4.420 nan 0.000 0.269 272 P C -2.551 174.831 177.300 0.136 0.000 1.215 272 P CA -1.139 62.053 63.100 0.154 0.000 0.780 272 P CB 0.542 32.330 31.700 0.147 0.000 0.898 273 P HA 0.111 nan 4.420 nan 0.000 0.269 273 P C -0.171 177.171 177.300 0.070 0.000 1.209 273 P CA 0.115 63.146 63.100 -0.115 0.000 0.776 273 P CB 0.337 31.592 31.700 -0.741 0.000 0.876 274 E N 0.357 120.566 120.200 0.015 0.000 2.404 274 E HA 0.008 4.358 4.350 0.000 0.000 0.261 274 E C 1.124 177.837 176.600 0.188 0.000 1.074 274 E CA -0.574 55.879 56.400 0.088 0.000 0.917 274 E CB 0.246 29.972 29.700 0.043 0.000 0.965 274 E HN 0.077 nan 8.360 nan 0.000 0.433 275 V N 2.105 122.141 119.914 0.203 0.000 2.324 275 V HA -0.349 3.771 4.120 0.000 0.000 0.250 275 V C 2.113 178.339 176.094 0.220 0.000 1.060 275 V CA 2.447 64.892 62.300 0.240 0.000 1.042 275 V CB -0.867 31.025 31.823 0.115 0.000 0.650 275 V HN 0.877 nan 8.190 nan 0.000 0.450 276 A N -0.622 122.280 122.820 0.136 0.000 1.978 276 A HA -0.281 4.040 4.320 0.000 0.000 0.220 276 A C 2.184 179.849 177.584 0.136 0.000 1.170 276 A CA 2.073 54.184 52.037 0.122 0.000 0.636 276 A CB -0.455 18.590 19.000 0.074 0.000 0.810 276 A HN 0.661 nan 8.150 nan 0.000 0.448 277 E N -1.386 118.845 120.200 0.052 0.000 2.107 277 E HA -0.101 4.249 4.350 0.000 0.000 0.191 277 E C 1.561 178.118 176.600 -0.072 0.000 0.982 277 E CA 1.009 57.383 56.400 -0.044 0.000 0.809 277 E CB -0.221 29.273 29.700 -0.343 0.000 0.756 277 E HN 0.717 nan 8.360 nan 0.000 0.459 278 F N 0.189 120.139 119.950 -0.001 0.000 2.186 278 F HA -0.179 4.349 4.527 0.000 0.000 0.299 278 F C 2.226 178.136 175.800 0.184 0.000 1.090 278 F CA 0.642 58.680 58.000 0.063 0.000 1.307 278 F CB -0.406 38.605 39.000 0.018 0.000 1.019 278 F HN -0.107 nan 8.300 nan 0.000 0.489 279 V N -0.961 119.154 119.914 0.335 0.000 2.295 279 V HA -0.328 3.792 4.120 0.000 0.000 0.246 279 V C 2.050 178.306 176.094 0.271 0.000 1.049 279 V CA 1.806 64.273 62.300 0.278 0.000 1.024 279 V CB -0.973 30.980 31.823 0.217 0.000 0.648 279 V HN 0.321 nan 8.190 nan 0.000 0.447 280 Y N 1.720 122.113 120.300 0.155 0.000 2.081 280 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 280 Y C 2.310 178.322 175.900 0.188 0.000 1.163 280 Y CA 2.449 60.635 58.100 0.144 0.000 1.135 280 Y CB -0.446 38.093 38.460 0.131 0.000 0.970 280 Y HN 0.388 nan 8.280 nan 0.000 0.498 281 I N -1.782 118.966 120.570 0.297 0.000 2.493 281 I HA -0.165 4.005 4.170 0.000 0.000 0.254 281 I C 1.964 178.319 176.117 0.397 0.000 1.160 281 I CA 1.741 63.241 61.300 0.334 0.000 1.445 281 I CB -1.330 36.948 38.000 0.462 0.000 1.086 281 I HN 0.204 nan 8.210 nan 0.000 0.433 282 T N -2.561 112.202 114.554 0.348 0.000 3.163 282 T HA 0.029 4.379 4.350 0.000 0.000 0.260 282 T C 0.717 175.380 174.700 -0.062 0.000 1.156 282 T CA 0.629 62.810 62.100 0.135 0.000 1.072 282 T CB -0.636 68.383 68.868 0.252 0.000 0.937 282 T HN 0.527 nan 8.240 nan 0.000 0.528 283 D N 1.549 121.905 120.400 -0.073 0.000 4.230 283 D HA -0.191 4.449 4.640 0.000 0.000 0.138 283 D C 0.424 176.642 176.300 -0.136 0.000 0.772 283 D CA 2.064 55.954 54.000 -0.183 0.000 1.136 283 D CB -1.204 39.489 40.800 -0.179 0.000 0.547 283 D HN 0.463 nan 8.370 nan 0.000 0.537 284 D N -1.007 119.305 120.400 -0.147 0.000 2.392 284 D HA 0.081 4.721 4.640 0.000 0.000 0.206 284 D C 1.770 177.974 176.300 -0.160 0.000 1.046 284 D CA 1.319 55.250 54.000 -0.115 0.000 0.865 284 D CB -0.344 40.397 40.800 -0.099 0.000 0.969 284 D HN 0.550 nan 8.370 nan 0.000 0.509 285 T N -0.462 113.914 114.554 -0.298 0.000 2.570 285 T HA -0.215 4.136 4.350 0.000 0.000 0.266 285 T C 0.800 175.209 174.700 -0.486 0.000 1.071 285 T CA 1.166 62.931 62.100 -0.559 0.000 1.172 285 T CB -0.628 67.615 68.868 -1.041 0.000 0.864 285 T HN 0.033 nan 8.240 nan 0.000 0.421 286 Y N 1.699 121.995 120.300 -0.007 0.000 2.567 286 Y HA 0.570 5.120 4.550 0.000 0.000 0.333 286 Y C 0.994 176.910 175.900 0.026 0.000 1.106 286 Y CA -1.649 56.456 58.100 0.009 0.000 1.157 286 Y CB 0.895 39.363 38.460 0.014 0.000 1.277 286 Y HN 0.248 nan 8.280 nan 0.000 0.490 287 T N -2.505 112.172 114.554 0.204 0.000 2.881 287 T HA 0.259 4.609 4.350 0.000 0.000 0.278 287 T C 1.038 175.814 174.700 0.126 0.000 0.982 287 T CA -0.853 61.325 62.100 0.129 0.000 0.989 287 T CB 1.339 70.262 68.868 0.092 0.000 1.058 287 T HN 0.733 nan 8.240 nan 0.000 0.529 288 K N 0.066 120.527 120.400 0.101 0.000 2.097 288 K HA -0.109 4.211 4.320 0.000 0.000 0.205 288 K C 2.154 178.791 176.600 0.062 0.000 1.050 288 K CA 1.187 57.528 56.287 0.090 0.000 0.938 288 K CB -0.184 32.365 32.500 0.081 0.000 0.718 288 K HN 0.546 nan 8.250 nan 0.000 0.442 289 K N 1.193 121.626 120.400 0.055 0.000 2.057 289 K HA -0.149 4.171 4.320 0.000 0.000 0.207 289 K C 2.011 178.627 176.600 0.027 0.000 1.049 289 K CA 1.572 57.883 56.287 0.039 0.000 0.931 289 K CB 0.006 32.529 32.500 0.038 0.000 0.714 289 K HN 0.215 nan 8.250 nan 0.000 0.440 290 Q N -0.548 119.272 119.800 0.033 0.000 2.084 290 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 290 Q C 2.015 177.988 176.000 -0.046 0.000 0.978 290 Q CA 1.721 57.522 55.803 -0.002 0.000 0.844 290 Q CB -0.069 28.680 28.738 0.019 0.000 0.898 290 Q HN 0.118 nan 8.270 nan 0.000 0.426 291 V N 0.708 120.612 119.914 -0.017 0.000 2.295 291 V HA -0.254 3.866 4.120 0.000 0.000 0.246 291 V C 2.135 178.198 176.094 -0.052 0.000 1.049 291 V CA 1.319 63.595 62.300 -0.041 0.000 1.024 291 V CB -0.466 31.374 31.823 0.029 0.000 0.648 291 V HN 0.281 nan 8.190 nan 0.000 0.447 292 L N -0.252 120.960 121.223 -0.018 0.000 2.017 292 L HA -0.112 4.228 4.340 0.000 0.000 0.208 292 L C 2.588 179.455 176.870 -0.005 0.000 1.073 292 L CA 1.824 56.654 54.840 -0.017 0.000 0.745 292 L CB -1.084 40.977 42.059 0.004 0.000 0.894 292 L HN 0.244 nan 8.230 nan 0.000 0.432 293 R N -1.523 118.980 120.500 0.004 0.000 2.096 293 R HA -0.182 4.159 4.340 0.000 0.000 0.235 293 R C 2.138 178.434 176.300 -0.006 0.000 1.127 293 R CA 1.530 57.643 56.100 0.021 0.000 0.968 293 R CB -0.423 29.884 30.300 0.011 0.000 0.861 293 R HN 0.265 nan 8.270 nan 0.000 0.440 294 M N 1.245 120.807 119.600 -0.063 0.000 2.175 294 M HA -0.135 4.345 4.480 0.000 0.000 0.264 294 M C 1.966 178.184 176.300 -0.136 0.000 1.063 294 M CA 1.642 56.869 55.300 -0.122 0.000 1.119 294 M CB -0.188 32.291 32.600 -0.201 0.000 1.377 294 M HN 0.056 nan 8.290 nan 0.000 0.415 295 E N -1.184 118.948 120.200 -0.114 0.000 2.070 295 E HA -0.313 4.037 4.350 0.000 0.000 0.197 295 E C 2.055 178.612 176.600 -0.073 0.000 1.004 295 E CA 1.843 58.167 56.400 -0.127 0.000 0.805 295 E CB -0.416 29.211 29.700 -0.122 0.000 0.744 295 E HN 0.811 nan 8.360 nan 0.000 0.451 296 H N -0.676 118.317 119.070 -0.128 0.000 2.363 296 H HA -0.110 4.446 4.556 0.000 0.000 0.301 296 H C 2.351 177.615 175.328 -0.106 0.000 1.074 296 H CA 0.908 56.888 56.048 -0.114 0.000 1.354 296 H CB 0.175 29.904 29.762 -0.055 0.000 1.397 296 H HN 0.202 nan 8.280 nan 0.000 0.516 297 L N 0.667 121.891 121.223 0.002 0.000 2.042 297 L HA -0.151 4.189 4.340 0.000 0.000 0.210 297 L C 2.210 179.123 176.870 0.072 0.000 1.076 297 L CA 1.159 55.999 54.840 -0.001 0.000 0.749 297 L CB -0.601 41.485 42.059 0.045 0.000 0.893 297 L HN 0.132 nan 8.230 nan 0.000 0.432 298 V N -0.485 119.417 119.914 -0.020 0.000 2.343 298 V HA -0.297 3.823 4.120 0.000 0.000 0.247 298 V C 2.568 178.597 176.094 -0.109 0.000 1.051 298 V CA 1.932 64.208 62.300 -0.039 0.000 1.036 298 V CB -0.543 31.111 31.823 -0.280 0.000 0.654 298 V HN 0.434 nan 8.190 nan 0.000 0.451 299 L N -0.587 120.495 121.223 -0.235 0.000 2.046 299 L HA -0.202 4.138 4.340 0.000 0.000 0.208 299 L C 2.619 179.285 176.870 -0.340 0.000 1.077 299 L CA 1.737 56.290 54.840 -0.480 0.000 0.747 299 L CB -0.552 41.038 42.059 -0.782 0.000 0.896 299 L HN 0.275 nan 8.230 nan 0.000 0.432 300 K N -0.564 119.744 120.400 -0.154 0.000 2.057 300 K HA -0.129 4.191 4.320 0.000 0.000 0.206 300 K C 2.048 178.619 176.600 -0.048 0.000 1.050 300 K CA 1.184 57.431 56.287 -0.066 0.000 0.935 300 K CB -0.234 32.216 32.500 -0.083 0.000 0.715 300 K HN 0.091 nan 8.250 nan 0.000 0.439 301 V N 1.918 121.814 119.914 -0.031 0.000 2.343 301 V HA -0.212 3.908 4.120 0.000 0.000 0.247 301 V C 2.011 178.072 176.094 -0.055 0.000 1.051 301 V CA 1.581 63.849 62.300 -0.053 0.000 1.036 301 V CB -0.344 31.439 31.823 -0.067 0.000 0.654 301 V HN 0.297 nan 8.190 nan 0.000 0.451 302 L N 0.808 121.998 121.223 -0.055 0.000 2.599 302 L HA 0.049 4.389 4.340 0.000 0.000 0.230 302 L C 1.335 178.171 176.870 -0.056 0.000 1.141 302 L CA 0.794 55.587 54.840 -0.079 0.000 0.877 302 L CB -1.113 40.852 42.059 -0.157 0.000 1.009 302 L HN 0.695 nan 8.230 nan 0.000 0.447 303 T N -3.663 110.876 114.554 -0.025 0.000 3.760 303 T HA -0.340 4.010 4.350 0.000 0.000 0.366 303 T C 0.418 175.229 174.700 0.185 0.000 0.761 303 T CA 0.673 62.818 62.100 0.075 0.000 1.887 303 T CB -2.635 66.270 68.868 0.062 0.000 1.811 303 T HN 0.371 nan 8.240 nan 0.000 0.749 304 F N -1.028 118.891 119.950 -0.052 0.000 3.006 304 F HA -0.165 4.362 4.527 0.000 0.000 0.289 304 F C 0.618 176.370 175.800 -0.079 0.000 0.772 304 F CA 1.344 59.307 58.000 -0.061 0.000 1.162 304 F CB -1.358 37.630 39.000 -0.019 0.000 1.382 304 F HN 0.544 nan 8.300 nan 0.000 0.406 305 D N 1.959 122.370 120.400 0.020 0.000 2.517 305 D HA 0.276 4.916 4.640 0.000 0.000 0.220 305 D C 1.268 177.496 176.300 -0.121 0.000 1.158 305 D CA -0.018 53.977 54.000 -0.009 0.000 0.992 305 D CB 0.297 41.097 40.800 0.001 0.000 1.058 305 D HN 0.360 nan 8.370 nan 0.000 0.516 306 L N 0.373 121.497 121.223 -0.164 0.000 2.556 306 L HA 0.161 4.501 4.340 0.000 0.000 0.226 306 L C 1.554 178.149 176.870 -0.459 0.000 1.089 306 L CA 0.105 54.708 54.840 -0.395 0.000 0.864 306 L CB 0.284 42.043 42.059 -0.501 0.000 1.067 306 L HN 0.147 nan 8.230 nan 0.000 0.477 307 A N 1.423 124.083 122.820 -0.265 0.000 3.029 307 A HA 0.500 4.820 4.320 0.000 0.000 0.251 307 A C 0.820 178.363 177.584 -0.068 0.000 1.749 307 A CA -0.093 51.860 52.037 -0.140 0.000 1.386 307 A CB -0.844 18.274 19.000 0.198 0.000 1.043 307 A HN 0.220 nan 8.150 nan 0.000 0.638 308 A N 1.571 124.336 122.820 -0.091 0.000 2.401 308 A HA 0.607 4.927 4.320 0.000 0.000 0.259 308 A C -2.512 175.031 177.584 -0.068 0.000 1.103 308 A CA -1.361 50.651 52.037 -0.042 0.000 0.789 308 A CB -0.031 18.979 19.000 0.018 0.000 1.035 308 A HN 0.407 nan 8.150 nan 0.000 0.491 309 P HA 0.347 nan 4.420 nan 0.000 0.275 309 P C -0.053 177.227 177.300 -0.033 0.000 1.227 309 P CA 0.030 63.057 63.100 -0.121 0.000 0.781 309 P CB 1.151 32.781 31.700 -0.116 0.000 0.906 310 T N -1.926 112.578 114.554 -0.083 0.000 2.910 310 T HA 0.309 4.659 4.350 0.000 0.000 0.287 310 T C 1.077 175.807 174.700 0.049 0.000 1.050 310 T CA -0.738 61.365 62.100 0.005 0.000 1.011 310 T CB 0.474 69.307 68.868 -0.058 0.000 1.195 310 T HN -0.036 nan 8.240 nan 0.000 0.540 311 V N 1.402 121.377 119.914 0.100 0.000 2.332 311 V HA -0.168 3.952 4.120 0.000 0.000 0.248 311 V C 2.789 178.791 176.094 -0.153 0.000 1.055 311 V CA 2.523 64.862 62.300 0.066 0.000 1.038 311 V CB -1.301 30.600 31.823 0.131 0.000 0.651 311 V HN 1.019 nan 8.190 nan 0.000 0.450 312 N N -0.117 118.323 118.700 -0.433 0.000 2.166 312 N HA -0.228 4.513 4.740 0.000 0.000 0.186 312 N C 1.907 177.193 175.510 -0.374 0.000 1.019 312 N CA 1.652 54.423 53.050 -0.465 0.000 0.856 312 N CB -0.160 37.937 38.487 -0.649 0.000 0.993 312 N HN 0.550 nan 8.380 nan 0.000 0.426 313 Q N -1.283 118.303 119.800 -0.356 0.000 2.084 313 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 313 Q C 1.509 177.189 176.000 -0.533 0.000 0.978 313 Q CA 1.494 57.046 55.803 -0.418 0.000 0.844 313 Q CB -0.137 28.322 28.738 -0.467 0.000 0.898 313 Q HN 0.453 nan 8.270 nan 0.000 0.426 314 F N 0.239 119.945 119.950 -0.406 0.000 2.163 314 F HA -0.138 4.389 4.527 0.000 0.000 0.297 314 F C 2.050 177.201 175.800 -1.082 0.000 1.094 314 F CA 0.805 58.414 58.000 -0.653 0.000 1.290 314 F CB -0.381 38.279 39.000 -0.567 0.000 1.017 314 F HN 0.013 nan 8.300 nan 0.000 0.483 315 L N -0.595 120.208 121.223 -0.700 0.000 2.079 315 L HA -0.257 4.083 4.340 0.000 0.000 0.210 315 L C 2.340 178.434 176.870 -1.294 0.000 1.081 315 L CA 1.586 55.873 54.840 -0.921 0.000 0.752 315 L CB -0.945 40.715 42.059 -0.666 0.000 0.896 315 L HN 0.175 nan 8.230 nan 0.000 0.433 316 T N -1.161 112.902 114.554 -0.818 0.000 2.821 316 T HA -0.215 4.135 4.350 0.000 0.000 0.267 316 T C 1.864 176.367 174.700 -0.328 0.000 1.046 316 T CA 1.209 62.988 62.100 -0.534 0.000 1.139 316 T CB -0.075 68.626 68.868 -0.277 0.000 0.871 316 T HN 0.411 nan 8.240 nan 0.000 0.454 317 Q N -0.503 119.109 119.800 -0.313 0.000 2.123 317 Q HA -0.056 4.285 4.340 0.000 0.000 0.199 317 Q C 1.980 177.962 176.000 -0.030 0.000 0.966 317 Q CA 1.105 56.850 55.803 -0.097 0.000 0.845 317 Q CB -0.145 28.582 28.738 -0.018 0.000 0.907 317 Q HN 0.524 nan 8.270 nan 0.000 0.439 318 Y N -0.735 119.347 120.300 -0.364 0.000 2.242 318 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 318 Y C 1.915 177.518 175.900 -0.495 0.000 1.137 318 Y CA 0.247 58.023 58.100 -0.540 0.000 1.181 318 Y CB -0.566 37.486 38.460 -0.680 0.000 0.989 318 Y HN 0.117 nan 8.280 nan 0.000 0.527 319 F N -0.850 118.914 119.950 -0.310 0.000 2.307 319 F HA -0.152 4.375 4.527 0.000 0.000 0.301 319 F C 1.973 177.815 175.800 0.070 0.000 1.076 319 F CA 0.282 58.201 58.000 -0.135 0.000 1.383 319 F CB -1.232 37.748 39.000 -0.034 0.000 1.055 319 F HN 0.043 nan 8.300 nan 0.000 0.526 320 L N -0.922 120.475 121.223 0.290 0.000 2.362 320 L HA -0.141 4.199 4.340 0.000 0.000 0.219 320 L C 1.651 178.739 176.870 0.363 0.000 1.134 320 L CA 1.266 56.289 54.840 0.306 0.000 0.807 320 L CB -1.162 41.088 42.059 0.318 0.000 0.927 320 L HN 0.254 nan 8.230 nan 0.000 0.447 321 H N -1.533 117.621 119.070 0.140 0.000 2.605 321 H HA 0.222 4.778 4.556 0.000 0.000 0.308 321 H C 0.259 175.698 175.328 0.186 0.000 1.080 321 H CA -0.330 55.788 56.048 0.116 0.000 1.119 321 H CB 0.447 30.242 29.762 0.056 0.000 1.479 321 H HN 0.381 nan 8.280 nan 0.000 0.537 322 Q N 1.163 121.149 119.800 0.310 0.000 2.227 322 Q HA 0.196 4.536 4.340 0.000 0.000 0.245 322 Q C -0.217 175.860 176.000 0.129 0.000 0.926 322 Q CA -0.444 55.509 55.803 0.249 0.000 0.895 322 Q CB 1.279 30.161 28.738 0.239 0.000 1.230 322 Q HN 0.284 nan 8.270 nan 0.000 0.450 323 Q N 2.660 122.513 119.800 0.087 0.000 2.878 323 Q HA 0.315 4.655 4.340 0.000 0.000 0.232 323 Q C -2.298 173.718 176.000 0.027 0.000 0.893 323 Q CA -1.232 54.597 55.803 0.044 0.000 0.742 323 Q CB 1.418 30.172 28.738 0.026 0.000 1.354 323 Q HN 0.613 nan 8.270 nan 0.000 0.466 324 P HA 0.555 nan 4.420 nan 0.000 0.306 324 P C -0.698 176.626 177.300 0.041 0.000 1.309 324 P CA -0.668 62.450 63.100 0.029 0.000 0.759 324 P CB 0.576 32.285 31.700 0.015 0.000 1.314 325 A N 0.970 123.815 122.820 0.041 0.000 2.520 325 A HA 0.182 4.502 4.320 0.000 0.000 0.245 325 A C 0.398 177.981 177.584 -0.002 0.000 1.072 325 A CA -0.048 52.010 52.037 0.036 0.000 0.761 325 A CB -0.851 18.172 19.000 0.040 0.000 1.004 325 A HN 0.588 nan 8.150 nan 0.000 0.499 326 N N 2.009 120.695 118.700 -0.024 0.000 2.399 326 N HA 0.171 4.911 4.740 0.000 0.000 0.280 326 N C 0.459 175.902 175.510 -0.112 0.000 1.008 326 N CA -0.559 52.454 53.050 -0.062 0.000 0.894 326 N CB 1.604 40.064 38.487 -0.045 0.000 1.273 326 N HN 0.528 nan 8.380 nan 0.000 0.486 327 C N 2.734 121.937 119.300 -0.161 0.000 2.450 327 C HA 0.028 4.488 4.460 0.000 0.000 0.279 327 C C 2.327 177.191 174.990 -0.210 0.000 1.335 327 C CA 0.493 59.375 59.018 -0.227 0.000 1.749 327 C CB -0.381 27.100 27.740 -0.433 0.000 1.963 327 C HN 0.716 nan 8.230 nan 0.000 0.501 328 K N 0.479 120.759 120.400 -0.200 0.000 2.097 328 K HA -0.078 4.242 4.320 0.000 0.000 0.205 328 K C 1.910 178.509 176.600 -0.003 0.000 1.050 328 K CA 1.043 57.292 56.287 -0.063 0.000 0.938 328 K CB -0.242 32.225 32.500 -0.053 0.000 0.718 328 K HN 0.359 nan 8.250 nan 0.000 0.442 329 V N 1.895 121.787 119.914 -0.037 0.000 2.270 329 V HA -0.220 3.901 4.120 0.000 0.000 0.245 329 V C 2.073 178.135 176.094 -0.053 0.000 1.043 329 V CA 1.688 63.982 62.300 -0.010 0.000 1.014 329 V CB -0.404 31.417 31.823 -0.002 0.000 0.645 329 V HN 0.321 nan 8.190 nan 0.000 0.447 330 E N 0.225 120.266 120.200 -0.265 0.000 2.033 330 E HA -0.225 4.125 4.350 0.000 0.000 0.199 330 E C 2.449 179.026 176.600 -0.039 0.000 1.011 330 E CA 1.828 57.849 56.400 -0.632 0.000 0.815 330 E CB -0.314 28.996 29.700 -0.650 0.000 0.755 330 E HN 0.469 nan 8.360 nan 0.000 0.451 331 S N 0.865 116.644 115.700 0.132 0.000 2.370 331 S HA -0.166 4.304 4.470 0.000 0.000 0.226 331 S C 1.890 176.624 174.600 0.223 0.000 1.033 331 S CA 0.840 59.237 58.200 0.328 0.000 1.011 331 S CB -0.257 63.225 63.200 0.469 0.000 0.852 331 S HN 0.136 nan 8.310 nan 0.000 0.457 332 L N 1.831 123.137 121.223 0.139 0.000 2.083 332 L HA 0.031 4.371 4.340 0.000 0.000 0.209 332 L C 2.300 179.233 176.870 0.105 0.000 1.083 332 L CA 1.894 56.787 54.840 0.088 0.000 0.752 332 L CB -1.153 40.950 42.059 0.073 0.000 0.899 332 L HN 0.249 nan 8.230 nan 0.000 0.433 333 A N -0.904 122.033 122.820 0.195 0.000 1.969 333 A HA -0.178 4.142 4.320 0.000 0.000 0.218 333 A C 2.185 179.892 177.584 0.204 0.000 1.169 333 A CA 1.834 54.044 52.037 0.287 0.000 0.635 333 A CB -0.439 18.935 19.000 0.624 0.000 0.810 333 A HN 0.503 nan 8.150 nan 0.000 0.445 334 M N -1.726 118.006 119.600 0.220 0.000 2.099 334 M HA -0.047 4.433 4.480 0.000 0.000 0.262 334 M C 2.232 178.437 176.300 -0.159 0.000 1.067 334 M CA 1.423 56.807 55.300 0.140 0.000 1.124 334 M CB -1.021 31.759 32.600 0.301 0.000 1.353 334 M HN 0.549 nan 8.290 nan 0.000 0.410 335 F N 2.008 121.533 119.950 -0.708 0.000 2.120 335 F HA -0.215 4.312 4.527 0.000 0.000 0.300 335 F C 1.921 177.366 175.800 -0.592 0.000 1.095 335 F CA 1.677 58.937 58.000 -1.232 0.000 1.249 335 F CB -0.476 37.815 39.000 -1.182 0.000 0.995 335 F HN -0.017 nan 8.300 nan 0.000 0.480 336 L N -0.156 120.672 121.223 -0.658 0.000 2.131 336 L HA 0.009 4.349 4.340 0.000 0.000 0.206 336 L C 2.872 179.468 176.870 -0.456 0.000 1.087 336 L CA 1.027 55.462 54.840 -0.674 0.000 0.767 336 L CB -1.549 40.268 42.059 -0.405 0.000 0.917 336 L HN 0.325 nan 8.230 nan 0.000 0.441 337 G N -0.342 108.309 108.800 -0.247 0.000 2.440 337 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 337 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 337 G C 1.471 176.272 174.900 -0.166 0.000 1.154 337 G CA 0.670 45.696 45.100 -0.124 0.000 0.767 337 G HN 0.375 nan 8.290 nan 0.000 0.552 338 E N -0.192 119.883 120.200 -0.209 0.000 2.072 338 E HA 0.011 4.361 4.350 0.000 0.000 0.191 338 E C 2.641 179.037 176.600 -0.341 0.000 0.985 338 E CA 0.294 56.548 56.400 -0.242 0.000 0.801 338 E CB -0.179 29.450 29.700 -0.118 0.000 0.750 338 E HN 0.375 nan 8.360 nan 0.000 0.452 339 L N 1.117 122.048 121.223 -0.486 0.000 2.081 339 L HA -0.228 4.112 4.340 0.000 0.000 0.212 339 L C 2.694 179.308 176.870 -0.427 0.000 1.080 339 L CA 1.443 55.996 54.840 -0.479 0.000 0.754 339 L CB -0.643 41.038 42.059 -0.630 0.000 0.893 339 L HN 0.226 nan 8.230 nan 0.000 0.433 340 S N -0.149 115.216 115.700 -0.559 0.000 2.442 340 S HA -0.131 4.339 4.470 0.000 0.000 0.236 340 S C 1.861 176.266 174.600 -0.325 0.000 1.007 340 S CA 0.752 58.476 58.200 -0.793 0.000 0.965 340 S CB -0.534 62.104 63.200 -0.937 0.000 0.773 340 S HN 0.413 nan 8.310 nan 0.000 0.504 341 L N 0.694 121.768 121.223 -0.248 0.000 2.141 341 L HA -0.000 4.340 4.340 0.000 0.000 0.209 341 L C 2.473 179.309 176.870 -0.056 0.000 1.094 341 L CA 0.775 55.527 54.840 -0.148 0.000 0.763 341 L CB -0.568 41.351 42.059 -0.233 0.000 0.908 341 L HN 0.309 nan 8.230 nan 0.000 0.437 342 I N -0.614 119.912 120.570 -0.074 0.000 2.315 342 I HA -0.147 4.023 4.170 0.000 0.000 0.248 342 I C 0.282 176.456 176.117 0.094 0.000 1.117 342 I CA 1.236 62.528 61.300 -0.013 0.000 1.404 342 I CB -0.614 37.315 38.000 -0.120 0.000 1.071 342 I HN 0.230 nan 8.210 nan 0.000 0.419 343 D N 1.296 121.796 120.400 0.167 0.000 2.460 343 D HA 0.361 5.001 4.640 0.000 0.000 0.232 343 D C 1.072 177.500 176.300 0.213 0.000 1.079 343 D CA -0.005 54.134 54.000 0.231 0.000 0.864 343 D CB 2.110 43.105 40.800 0.326 0.000 1.048 343 D HN -0.006 nan 8.370 nan 0.000 0.523 344 A N 2.514 125.392 122.820 0.098 0.000 1.908 344 A HA -0.154 4.167 4.320 0.000 0.000 0.218 344 A C 1.083 178.655 177.584 -0.020 0.000 1.181 344 A CA 1.147 53.203 52.037 0.032 0.000 0.627 344 A CB 0.042 18.999 19.000 -0.071 0.000 0.818 344 A HN 0.416 nan 8.150 nan 0.000 0.445 345 D N -0.695 119.676 120.400 -0.047 0.000 2.317 345 D HA 0.327 4.968 4.640 0.000 0.000 0.234 345 D C -2.119 174.095 176.300 -0.143 0.000 1.112 345 D CA -1.786 52.150 54.000 -0.107 0.000 0.840 345 D CB 1.510 42.253 40.800 -0.094 0.000 1.078 345 D HN 0.145 nan 8.370 nan 0.000 0.486 346 P HA 0.075 nan 4.420 nan 0.000 0.274 346 P C 0.543 177.658 177.300 -0.309 0.000 1.352 346 P CA -0.056 62.839 63.100 -0.342 0.000 0.947 346 P CB 0.109 31.597 31.700 -0.354 0.000 1.437 347 Y N -0.246 120.110 120.300 0.093 0.000 2.421 347 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 347 Y C 2.046 178.002 175.900 0.094 0.000 1.136 347 Y CA 0.499 58.710 58.100 0.184 0.000 1.255 347 Y CB -0.969 37.567 38.460 0.126 0.000 0.991 347 Y HN -0.121 nan 8.280 nan 0.000 0.552 348 L N 0.881 122.163 121.223 0.098 0.000 2.450 348 L HA -0.153 4.187 4.340 0.000 0.000 0.224 348 L C 2.097 178.949 176.870 -0.031 0.000 1.149 348 L CA 1.499 56.368 54.840 0.049 0.000 0.816 348 L CB -0.613 41.453 42.059 0.012 0.000 0.932 348 L HN 0.291 nan 8.230 nan 0.000 0.449 349 K N -2.775 117.521 120.400 -0.173 0.000 2.367 349 K HA 0.017 4.337 4.320 0.000 0.000 0.194 349 K C -0.369 176.035 176.600 -0.325 0.000 1.027 349 K CA -0.123 55.994 56.287 -0.284 0.000 1.075 349 K CB 0.066 32.329 32.500 -0.395 0.000 0.845 349 K HN 0.040 nan 8.250 nan 0.000 0.529 350 Y N 1.618 121.925 120.300 0.012 0.000 2.352 350 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 350 Y C 0.404 176.312 175.900 0.012 0.000 1.166 350 Y CA -1.198 56.905 58.100 0.006 0.000 1.182 350 Y CB 1.086 39.569 38.460 0.039 0.000 1.216 350 Y HN -0.172 nan 8.280 nan 0.000 0.474 351 L N 4.634 125.946 121.223 0.148 0.000 2.375 351 L HA 0.257 4.597 4.340 0.000 0.000 0.271 351 L C -1.441 175.454 176.870 0.041 0.000 1.107 351 L CA -1.740 53.144 54.840 0.073 0.000 0.806 351 L CB 0.992 43.071 42.059 0.033 0.000 1.146 351 L HN 0.449 nan 8.230 nan 0.000 0.447 352 P HA -0.233 nan 4.420 nan 0.000 0.217 352 P C 1.506 178.762 177.300 -0.074 0.000 1.151 352 P CA 1.654 64.808 63.100 0.090 0.000 0.849 352 P CB 0.123 31.977 31.700 0.257 0.000 0.787 353 S N -1.619 113.812 115.700 -0.448 0.000 2.368 353 S HA -0.109 4.361 4.470 0.000 0.000 0.224 353 S C 1.986 176.492 174.600 -0.157 0.000 1.029 353 S CA 1.414 59.175 58.200 -0.731 0.000 0.988 353 S CB -1.672 60.982 63.200 -0.911 0.000 0.838 353 S HN -0.025 nan 8.310 nan 0.000 0.462 354 V N 2.364 122.140 119.914 -0.231 0.000 2.270 354 V HA -0.093 4.027 4.120 0.000 0.000 0.245 354 V C 2.489 178.429 176.094 -0.256 0.000 1.043 354 V CA 1.766 63.822 62.300 -0.407 0.000 1.014 354 V CB -0.817 30.806 31.823 -0.333 0.000 0.645 354 V HN 0.450 nan 8.190 nan 0.000 0.447 355 I N 0.622 121.111 120.570 -0.134 0.000 2.208 355 I HA -0.283 3.887 4.170 0.000 0.000 0.245 355 I C 2.676 178.771 176.117 -0.037 0.000 1.097 355 I CA 1.573 62.808 61.300 -0.107 0.000 1.363 355 I CB -0.582 37.395 38.000 -0.038 0.000 1.051 355 I HN 0.301 nan 8.210 nan 0.000 0.413 356 A N 0.863 123.704 122.820 0.035 0.000 1.908 356 A HA -0.153 4.167 4.320 0.000 0.000 0.218 356 A C 2.446 180.270 177.584 0.400 0.000 1.181 356 A CA 1.988 54.119 52.037 0.156 0.000 0.627 356 A CB -1.462 17.576 19.000 0.062 0.000 0.818 356 A HN 0.469 nan 8.150 nan 0.000 0.445 357 G N -0.544 108.459 108.800 0.338 0.000 2.421 357 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 357 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 357 G C 1.777 176.620 174.900 -0.096 0.000 1.171 357 G CA 1.560 46.680 45.100 0.032 0.000 0.775 357 G HN 0.830 nan 8.290 nan 0.000 0.543 358 A N 1.123 123.852 122.820 -0.150 0.000 1.902 358 A HA 0.261 4.581 4.320 0.000 0.000 0.217 358 A C 2.812 180.437 177.584 0.068 0.000 1.181 358 A CA 2.299 54.278 52.037 -0.096 0.000 0.623 358 A CB -0.777 18.118 19.000 -0.176 0.000 0.818 358 A HN 0.815 nan 8.150 nan 0.000 0.443 359 A N -1.333 121.547 122.820 0.101 0.000 1.933 359 A HA -0.012 4.308 4.320 0.000 0.000 0.218 359 A C 2.019 179.799 177.584 0.327 0.000 1.175 359 A CA 1.639 53.762 52.037 0.143 0.000 0.628 359 A CB -0.642 18.418 19.000 0.099 0.000 0.814 359 A HN 0.603 nan 8.150 nan 0.000 0.444 360 F N 0.266 120.402 119.950 0.310 0.000 2.113 360 F HA -0.089 4.438 4.527 0.000 0.000 0.297 360 F C 2.180 178.220 175.800 0.400 0.000 1.103 360 F CA 1.812 60.082 58.000 0.450 0.000 1.248 360 F CB -0.934 38.467 39.000 0.668 0.000 0.999 360 F HN 0.518 nan 8.300 nan 0.000 0.475 361 H N -0.208 119.005 119.070 0.237 0.000 2.319 361 H HA -0.176 4.380 4.556 0.000 0.000 0.299 361 H C 2.133 177.511 175.328 0.084 0.000 1.092 361 H CA 2.401 58.510 56.048 0.101 0.000 1.302 361 H CB -0.694 29.111 29.762 0.071 0.000 1.373 361 H HN 0.257 nan 8.280 nan 0.000 0.497 362 L N 0.501 121.707 121.223 -0.029 0.000 2.042 362 L HA -0.074 4.266 4.340 0.000 0.000 0.210 362 L C 2.540 179.447 176.870 0.061 0.000 1.076 362 L CA 2.069 56.898 54.840 -0.019 0.000 0.749 362 L CB -1.478 40.647 42.059 0.110 0.000 0.893 362 L HN 0.477 nan 8.230 nan 0.000 0.432 363 A N -1.296 121.572 122.820 0.080 0.000 1.898 363 A HA -0.157 4.163 4.320 0.000 0.000 0.216 363 A C 2.165 179.769 177.584 0.033 0.000 1.181 363 A CA 1.543 53.637 52.037 0.095 0.000 0.620 363 A CB -0.797 18.297 19.000 0.156 0.000 0.819 363 A HN 0.382 nan 8.150 nan 0.000 0.442 364 L N -1.634 119.550 121.223 -0.066 0.000 2.012 364 L HA -0.160 4.180 4.340 0.000 0.000 0.210 364 L C 2.310 179.143 176.870 -0.062 0.000 1.073 364 L CA 2.114 56.877 54.840 -0.128 0.000 0.748 364 L CB -1.388 40.507 42.059 -0.274 0.000 0.891 364 L HN 0.587 nan 8.230 nan 0.000 0.431 365 Y N -0.015 120.160 120.300 -0.209 0.000 2.145 365 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 365 Y C 2.512 178.373 175.900 -0.065 0.000 1.145 365 Y CA 2.325 60.324 58.100 -0.169 0.000 1.148 365 Y CB -0.292 37.989 38.460 -0.298 0.000 0.981 365 Y HN 0.197 nan 8.280 nan 0.000 0.507 366 T N -0.856 113.778 114.554 0.135 0.000 2.788 366 T HA -0.152 4.198 4.350 0.000 0.000 0.268 366 T C 1.832 176.541 174.700 0.016 0.000 1.044 366 T CA 1.706 63.879 62.100 0.121 0.000 1.139 366 T CB -0.508 68.510 68.868 0.250 0.000 0.867 366 T HN 0.200 nan 8.240 nan 0.000 0.454 367 V N 1.326 121.238 119.914 -0.004 0.000 2.672 367 V HA -0.000 4.120 4.120 0.000 0.000 0.242 367 V C 2.787 178.844 176.094 -0.063 0.000 1.059 367 V CA 1.651 63.937 62.300 -0.022 0.000 1.081 367 V CB -0.517 31.303 31.823 -0.006 0.000 0.752 367 V HN 0.645 nan 8.190 nan 0.000 0.472 368 T N -3.287 111.216 114.554 -0.085 0.000 3.023 368 T HA 0.351 4.701 4.350 0.000 0.000 0.249 368 T C 1.661 176.274 174.700 -0.145 0.000 1.050 368 T CA 1.183 63.228 62.100 -0.092 0.000 1.088 368 T CB 0.865 69.693 68.868 -0.067 0.000 0.946 368 T HN 0.950 nan 8.240 nan 0.000 0.480 369 G N 1.104 109.758 108.800 -0.243 0.000 2.195 369 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 369 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 369 G C 0.051 174.807 174.900 -0.240 0.000 0.984 369 G CA 0.187 45.051 45.100 -0.394 0.000 0.633 369 G HN 0.691 nan 8.290 nan 0.000 0.525 370 Q N 0.187 119.923 119.800 -0.106 0.000 2.526 370 Q HA 0.674 5.014 4.340 0.000 0.000 0.207 370 Q C 0.267 176.329 176.000 0.103 0.000 1.078 370 Q CA 0.495 56.296 55.803 -0.003 0.000 1.041 370 Q CB 0.768 29.496 28.738 -0.017 0.000 1.228 370 Q HN 0.302 nan 8.270 nan 0.000 0.603 371 S N -1.110 114.688 115.700 0.164 0.000 2.704 371 S HA 0.252 4.722 4.470 0.000 0.000 0.296 371 S C -1.538 173.248 174.600 0.310 0.000 1.138 371 S CA -0.820 57.590 58.200 0.350 0.000 0.875 371 S CB 0.758 64.201 63.200 0.406 0.000 1.151 371 S HN 0.636 nan 8.310 nan 0.000 0.500 372 W N 5.433 126.882 121.300 0.248 0.000 2.639 372 W HA -0.016 4.644 4.660 0.000 0.000 0.361 372 W C -2.421 174.136 176.519 0.063 0.000 1.204 372 W CA -0.472 56.921 57.345 0.080 0.000 1.221 372 W CB -0.130 29.317 29.460 -0.022 0.000 1.261 372 W HN 0.352 nan 8.180 nan 0.000 0.586 373 P HA -0.055 nan 4.420 nan 0.000 0.270 373 P C 0.320 177.462 177.300 -0.263 0.000 1.223 373 P CA 0.505 63.492 63.100 -0.188 0.000 0.785 373 P CB 0.645 32.281 31.700 -0.106 0.000 0.923 374 E N 0.325 120.459 120.200 -0.110 0.000 2.208 374 E HA -0.107 4.243 4.350 0.000 0.000 0.193 374 E C 1.828 178.383 176.600 -0.076 0.000 0.988 374 E CA 1.296 57.653 56.400 -0.072 0.000 0.828 374 E CB -0.309 29.376 29.700 -0.026 0.000 0.763 374 E HN 0.520 nan 8.360 nan 0.000 0.478 375 S N 1.076 116.739 115.700 -0.062 0.000 2.442 375 S HA -0.083 4.387 4.470 0.000 0.000 0.236 375 S C 1.985 176.648 174.600 0.105 0.000 1.007 375 S CA 0.645 58.842 58.200 -0.005 0.000 0.965 375 S CB -0.218 62.919 63.200 -0.106 0.000 0.773 375 S HN 0.174 nan 8.310 nan 0.000 0.504 376 L N 0.015 121.165 121.223 -0.122 0.000 2.354 376 L HA 0.312 4.653 4.340 0.000 0.000 0.212 376 L C 2.349 179.072 176.870 -0.245 0.000 1.091 376 L CA 0.440 55.032 54.840 -0.413 0.000 0.828 376 L CB -0.246 41.137 42.059 -1.127 0.000 0.973 376 L HN 0.316 nan 8.230 nan 0.000 0.461 377 I N -0.247 120.239 120.570 -0.140 0.000 2.394 377 I HA -0.243 3.927 4.170 0.000 0.000 0.251 377 I C 2.596 178.741 176.117 0.047 0.000 1.136 377 I CA 1.356 62.725 61.300 0.116 0.000 1.425 377 I CB -0.113 37.990 38.000 0.172 0.000 1.079 377 I HN 0.095 nan 8.210 nan 0.000 0.425 378 R N 0.633 121.134 120.500 0.002 0.000 2.070 378 R HA -0.194 4.146 4.340 0.000 0.000 0.232 378 R C 2.446 178.735 176.300 -0.018 0.000 1.138 378 R CA 1.978 58.078 56.100 0.000 0.000 0.936 378 R CB -0.529 29.770 30.300 -0.001 0.000 0.839 378 R HN 0.341 nan 8.270 nan 0.000 0.429 379 K N 0.040 120.418 120.400 -0.036 0.000 1.991 379 K HA -0.159 4.161 4.320 0.000 0.000 0.212 379 K C 2.119 178.602 176.600 -0.194 0.000 1.049 379 K CA 2.219 58.434 56.287 -0.120 0.000 0.932 379 K CB -0.122 32.294 32.500 -0.140 0.000 0.717 379 K HN 0.348 nan 8.250 nan 0.000 0.441 380 T N -3.730 110.748 114.554 -0.125 0.000 3.009 380 T HA 0.139 4.489 4.350 0.000 0.000 0.258 380 T C 1.353 175.902 174.700 -0.252 0.000 1.063 380 T CA 0.827 62.857 62.100 -0.117 0.000 1.139 380 T CB 0.131 69.018 68.868 0.032 0.000 0.890 380 T HN 0.446 nan 8.240 nan 0.000 0.471 381 G N 0.720 109.467 108.800 -0.088 0.000 2.143 381 G HA2 -0.218 3.743 3.960 0.000 0.000 0.248 381 G HA3 -0.218 3.743 3.960 0.000 0.000 0.248 381 G C -0.351 174.564 174.900 0.024 0.000 0.991 381 G CA 0.046 45.119 45.100 -0.045 0.000 0.689 381 G HN 0.587 nan 8.290 nan 0.000 0.522 382 Y N 1.883 122.295 120.300 0.187 0.000 2.367 382 Y HA 0.545 5.095 4.550 0.000 0.000 0.342 382 Y C 1.332 177.312 175.900 0.133 0.000 0.979 382 Y CA -0.811 57.347 58.100 0.097 0.000 1.161 382 Y CB 0.934 39.389 38.460 -0.007 0.000 1.155 382 Y HN 0.316 nan 8.280 nan 0.000 0.503 383 T N -0.175 114.490 114.554 0.185 0.000 2.899 383 T HA 0.167 4.517 4.350 0.000 0.000 0.284 383 T C 1.004 175.627 174.700 -0.127 0.000 1.004 383 T CA -0.792 61.360 62.100 0.087 0.000 1.043 383 T CB 1.041 69.944 68.868 0.057 0.000 1.013 383 T HN 0.475 nan 8.240 nan 0.000 0.518 384 L N 0.635 121.773 121.223 -0.143 0.000 2.450 384 L HA 0.080 4.420 4.340 0.000 0.000 0.224 384 L C 2.335 179.069 176.870 -0.225 0.000 1.149 384 L CA 1.581 56.241 54.840 -0.300 0.000 0.816 384 L CB -1.215 40.694 42.059 -0.251 0.000 0.932 384 L HN 0.972 nan 8.230 nan 0.000 0.449 385 E N -1.364 118.758 120.200 -0.130 0.000 2.102 385 E HA -0.113 4.237 4.350 0.000 0.000 0.190 385 E C 2.221 178.762 176.600 -0.098 0.000 0.971 385 E CA 1.064 57.408 56.400 -0.094 0.000 0.821 385 E CB -0.052 29.622 29.700 -0.044 0.000 0.777 385 E HN 0.495 nan 8.360 nan 0.000 0.460 386 S N 0.260 115.907 115.700 -0.088 0.000 2.423 386 S HA -0.070 4.401 4.470 0.000 0.000 0.231 386 S C 1.853 176.337 174.600 -0.194 0.000 1.014 386 S CA 0.798 58.948 58.200 -0.083 0.000 0.965 386 S CB -0.307 62.900 63.200 0.011 0.000 0.785 386 S HN 0.305 nan 8.310 nan 0.000 0.495 387 L N 0.804 121.848 121.223 -0.297 0.000 2.558 387 L HA 0.229 4.569 4.340 0.000 0.000 0.225 387 L C 2.491 179.185 176.870 -0.293 0.000 1.128 387 L CA 0.311 54.911 54.840 -0.399 0.000 0.868 387 L CB -0.258 41.449 42.059 -0.587 0.000 1.006 387 L HN 0.308 nan 8.230 nan 0.000 0.454 388 K N 1.268 121.541 120.400 -0.211 0.000 2.009 388 K HA -0.171 4.149 4.320 0.000 0.000 0.210 388 K C -0.554 175.979 176.600 -0.112 0.000 1.049 388 K CA 1.650 57.844 56.287 -0.155 0.000 0.929 388 K CB -0.705 31.726 32.500 -0.114 0.000 0.714 388 K HN 0.103 nan 8.250 nan 0.000 0.440 389 P HA -0.175 nan 4.420 nan 0.000 0.215 389 P C 1.503 178.775 177.300 -0.048 0.000 1.157 389 P CA 1.134 64.239 63.100 0.007 0.000 0.868 389 P CB -0.113 31.645 31.700 0.098 0.000 0.788 390 C N -1.040 118.092 119.300 -0.280 0.000 2.429 390 C HA -0.090 4.371 4.460 0.000 0.000 0.277 390 C C 2.506 177.314 174.990 -0.303 0.000 1.262 390 C CA 0.547 59.137 59.018 -0.714 0.000 1.733 390 C CB -2.036 25.141 27.740 -0.938 0.000 2.010 390 C HN 0.086 nan 8.230 nan 0.000 0.483 391 L N 0.707 121.806 121.223 -0.206 0.000 2.012 391 L HA -0.137 4.203 4.340 0.000 0.000 0.210 391 L C 2.523 179.394 176.870 0.002 0.000 1.073 391 L CA 2.078 56.862 54.840 -0.093 0.000 0.748 391 L CB -1.198 40.792 42.059 -0.116 0.000 0.891 391 L HN 0.339 nan 8.230 nan 0.000 0.431 392 M N -0.940 118.655 119.600 -0.009 0.000 2.065 392 M HA -0.209 4.271 4.480 0.000 0.000 0.259 392 M C 1.986 178.350 176.300 0.107 0.000 1.069 392 M CA 1.524 56.860 55.300 0.059 0.000 1.110 392 M CB -1.391 31.226 32.600 0.029 0.000 1.328 392 M HN 0.209 nan 8.290 nan 0.000 0.405 393 D N 0.445 120.884 120.400 0.065 0.000 2.116 393 D HA -0.156 4.484 4.640 0.000 0.000 0.193 393 D C 2.062 178.484 176.300 0.204 0.000 0.998 393 D CA 1.163 55.216 54.000 0.088 0.000 0.836 393 D CB -0.265 40.544 40.800 0.016 0.000 0.951 393 D HN 0.196 nan 8.370 nan 0.000 0.449 394 L N 0.179 121.527 121.223 0.208 0.000 2.156 394 L HA -0.108 4.232 4.340 0.000 0.000 0.208 394 L C 2.167 179.159 176.870 0.203 0.000 1.095 394 L CA 1.600 56.553 54.840 0.188 0.000 0.770 394 L CB -0.647 41.443 42.059 0.051 0.000 0.914 394 L HN 0.048 nan 8.230 nan 0.000 0.439 395 H N -0.920 118.217 119.070 0.111 0.000 2.319 395 H HA -0.157 4.399 4.556 0.000 0.000 0.299 395 H C 2.125 177.532 175.328 0.132 0.000 1.092 395 H CA 2.100 58.226 56.048 0.130 0.000 1.302 395 H CB 0.106 29.904 29.762 0.059 0.000 1.373 395 H HN 0.338 nan 8.280 nan 0.000 0.497 396 Q N -0.302 119.506 119.800 0.013 0.000 2.020 396 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 396 Q C 2.442 178.461 176.000 0.033 0.000 0.982 396 Q CA 1.993 57.773 55.803 -0.039 0.000 0.838 396 Q CB -0.758 27.999 28.738 0.032 0.000 0.899 396 Q HN 0.526 nan 8.270 nan 0.000 0.423 397 T N 1.083 115.713 114.554 0.127 0.000 2.720 397 T HA -0.186 4.164 4.350 0.000 0.000 0.268 397 T C 1.577 176.377 174.700 0.167 0.000 1.037 397 T CA 1.413 63.609 62.100 0.161 0.000 1.144 397 T CB -0.442 68.545 68.868 0.199 0.000 0.864 397 T HN 0.261 nan 8.240 nan 0.000 0.444 398 Y N 1.781 122.080 120.300 -0.002 0.000 2.145 398 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 398 Y C 2.056 177.974 175.900 0.028 0.000 1.145 398 Y CA 0.723 58.843 58.100 0.034 0.000 1.148 398 Y CB -0.906 37.589 38.460 0.057 0.000 0.981 398 Y HN 0.191 nan 8.280 nan 0.000 0.507 399 L N -0.315 120.894 121.223 -0.024 0.000 2.083 399 L HA -0.223 4.117 4.340 0.000 0.000 0.209 399 L C 2.072 178.928 176.870 -0.025 0.000 1.083 399 L CA 1.762 56.515 54.840 -0.146 0.000 0.752 399 L CB -0.393 41.514 42.059 -0.252 0.000 0.899 399 L HN 0.038 nan 8.230 nan 0.000 0.433 400 K N -0.484 119.938 120.400 0.036 0.000 2.404 400 K HA 0.170 4.490 4.320 0.000 0.000 0.194 400 K C 2.006 178.683 176.600 0.127 0.000 1.023 400 K CA 0.433 56.759 56.287 0.064 0.000 1.094 400 K CB 0.212 32.746 32.500 0.057 0.000 0.841 400 K HN 0.169 nan 8.250 nan 0.000 0.523 401 A N 2.488 125.411 122.820 0.171 0.000 1.917 401 A HA -0.125 4.195 4.320 0.000 0.000 0.219 401 A C -0.619 177.082 177.584 0.195 0.000 1.182 401 A CA 1.387 53.551 52.037 0.212 0.000 0.633 401 A CB -1.300 17.875 19.000 0.291 0.000 0.819 401 A HN 0.150 nan 8.150 nan 0.000 0.448 402 P HA -0.074 nan 4.420 nan 0.000 0.225 402 P C 0.990 178.356 177.300 0.110 0.000 1.148 402 P CA 1.165 64.339 63.100 0.123 0.000 0.779 402 P CB 0.062 31.815 31.700 0.089 0.000 0.780 403 Q N -2.834 117.032 119.800 0.111 0.000 2.378 403 Q HA 0.030 4.370 4.340 0.000 0.000 0.216 403 Q C 0.805 176.868 176.000 0.105 0.000 0.892 403 Q CA 0.056 55.910 55.803 0.085 0.000 0.931 403 Q CB -0.442 28.326 28.738 0.050 0.000 1.086 403 Q HN 0.323 nan 8.270 nan 0.000 0.528 404 H N 0.150 119.252 119.070 0.053 0.000 3.064 404 H HA 0.002 4.558 4.556 0.000 0.000 0.329 404 H C 0.922 176.281 175.328 0.051 0.000 1.020 404 H CA 0.783 56.862 56.048 0.052 0.000 1.402 404 H CB 1.005 30.802 29.762 0.059 0.000 1.379 404 H HN 0.293 nan 8.280 nan 0.000 0.594 405 A N 5.517 128.449 122.820 0.185 0.000 2.032 405 A HA -0.146 4.174 4.320 0.000 0.000 0.221 405 A C 0.840 178.574 177.584 0.250 0.000 1.165 405 A CA 1.075 53.220 52.037 0.180 0.000 0.645 405 A CB 0.030 19.080 19.000 0.084 0.000 0.807 405 A HN 0.652 nan 8.150 nan 0.000 0.453 406 Q N -0.324 119.722 119.800 0.410 0.000 2.290 406 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 406 Q C -0.390 175.655 176.000 0.075 0.000 0.941 406 Q CA -0.224 55.675 55.803 0.160 0.000 0.912 406 Q CB 1.506 30.280 28.738 0.060 0.000 1.244 406 Q HN 0.418 nan 8.270 nan 0.000 0.441 407 Q N 0.465 120.316 119.800 0.084 0.000 2.127 407 Q HA 0.192 4.532 4.340 0.000 0.000 0.222 407 Q C 0.838 176.893 176.000 0.091 0.000 0.794 407 Q CA 0.049 55.906 55.803 0.090 0.000 1.010 407 Q CB 0.965 29.762 28.738 0.098 0.000 1.170 407 Q HN 0.489 nan 8.270 nan 0.000 0.479 408 S N 0.914 116.660 115.700 0.077 0.000 2.383 408 S HA -0.029 4.442 4.470 0.000 0.000 0.227 408 S C 1.935 176.597 174.600 0.104 0.000 1.026 408 S CA 0.724 58.972 58.200 0.079 0.000 0.981 408 S CB 0.038 63.277 63.200 0.066 0.000 0.818 408 S HN 0.335 nan 8.310 nan 0.000 0.472 409 I N 1.511 122.152 120.570 0.118 0.000 2.142 409 I HA -0.180 3.990 4.170 0.000 0.000 0.240 409 I C 2.678 179.032 176.117 0.396 0.000 1.078 409 I CA 1.339 62.778 61.300 0.232 0.000 1.343 409 I CB -0.687 37.380 38.000 0.113 0.000 1.046 409 I HN 0.244 nan 8.210 nan 0.000 0.405 410 R N 0.570 121.273 120.500 0.338 0.000 2.091 410 R HA -0.177 4.163 4.340 0.000 0.000 0.238 410 R C 2.317 178.727 176.300 0.183 0.000 1.136 410 R CA 1.303 57.586 56.100 0.305 0.000 0.959 410 R CB -0.185 30.255 30.300 0.234 0.000 0.856 410 R HN 0.360 nan 8.270 nan 0.000 0.437 411 E N 0.725 121.012 120.200 0.144 0.000 2.058 411 E HA -0.226 4.124 4.350 0.000 0.000 0.194 411 E C 1.799 178.453 176.600 0.090 0.000 0.997 411 E CA 1.173 57.631 56.400 0.097 0.000 0.801 411 E CB -0.183 29.562 29.700 0.076 0.000 0.746 411 E HN 0.269 nan 8.360 nan 0.000 0.450 412 K N -0.114 120.342 120.400 0.093 0.000 2.032 412 K HA -0.176 4.144 4.320 0.000 0.000 0.209 412 K C 1.432 178.026 176.600 -0.011 0.000 1.048 412 K CA 1.321 57.617 56.287 0.014 0.000 0.927 412 K CB -0.212 32.245 32.500 -0.071 0.000 0.712 412 K HN 0.128 nan 8.250 nan 0.000 0.441 413 Y N 0.580 120.912 120.300 0.053 0.000 2.470 413 Y HA 0.104 4.654 4.550 0.000 0.000 0.302 413 Y C 1.331 177.230 175.900 -0.000 0.000 1.194 413 Y CA 0.250 58.359 58.100 0.014 0.000 1.271 413 Y CB 0.443 38.825 38.460 -0.130 0.000 1.092 413 Y HN 0.023 nan 8.280 nan 0.000 0.513 414 K N -0.149 120.320 120.400 0.115 0.000 2.356 414 K HA 0.048 4.368 4.320 0.000 0.000 0.195 414 K C 0.081 176.715 176.600 0.056 0.000 1.037 414 K CA 0.017 56.343 56.287 0.065 0.000 1.014 414 K CB 0.113 32.641 32.500 0.046 0.000 0.815 414 K HN 0.362 nan 8.250 nan 0.000 0.507 415 N N 0.195 118.932 118.700 0.063 0.000 2.503 415 N HA -0.050 4.690 4.740 0.000 0.000 0.267 415 N C 0.999 176.480 175.510 -0.049 0.000 1.214 415 N CA -0.153 52.897 53.050 -0.000 0.000 0.959 415 N CB 1.197 39.667 38.487 -0.028 0.000 1.142 415 N HN -0.013 nan 8.380 nan 0.000 0.455 416 S N 1.467 117.108 115.700 -0.098 0.000 2.402 416 S HA -0.299 4.171 4.470 0.000 0.000 0.233 416 S C 1.734 176.122 174.600 -0.353 0.000 1.030 416 S CA 1.213 59.321 58.200 -0.153 0.000 1.003 416 S CB -0.255 62.878 63.200 -0.112 0.000 0.813 416 S HN 0.693 nan 8.310 nan 0.000 0.477 417 K N 0.869 121.030 120.400 -0.397 0.000 2.127 417 K HA -0.179 4.141 4.320 0.000 0.000 0.208 417 K C 0.830 176.950 176.600 -0.800 0.000 1.047 417 K CA 1.718 57.633 56.287 -0.621 0.000 0.927 417 K CB -0.375 31.690 32.500 -0.725 0.000 0.716 417 K HN 0.584 nan 8.250 nan 0.000 0.450 418 Y N -0.307 119.834 120.300 -0.264 0.000 2.607 418 Y HA 0.227 4.778 4.550 0.000 0.000 0.266 418 Y C -0.617 175.295 175.900 0.020 0.000 1.178 418 Y CA -0.270 57.780 58.100 -0.083 0.000 1.226 418 Y CB -0.294 38.195 38.460 0.047 0.000 1.144 418 Y HN 0.209 nan 8.280 nan 0.000 0.528 419 H N -1.456 117.677 119.070 0.106 0.000 2.770 419 H HA -0.133 4.423 4.556 0.000 0.000 0.309 419 H C 1.594 176.967 175.328 0.074 0.000 1.206 419 H CA 0.456 56.545 56.048 0.070 0.000 1.147 419 H CB -1.602 28.196 29.762 0.060 0.000 1.422 419 H HN 0.544 nan 8.280 nan 0.000 0.420 420 G N -0.119 108.760 108.800 0.132 0.000 2.416 420 G HA2 -0.315 3.645 3.960 0.000 0.000 0.301 420 G HA3 -0.315 3.645 3.960 0.000 0.000 0.301 420 G C 1.229 176.166 174.900 0.062 0.000 0.985 420 G CA 1.161 46.314 45.100 0.088 0.000 0.934 420 G HN 1.171 nan 8.290 nan 0.000 0.513 421 V N -2.047 117.916 119.914 0.081 0.000 2.970 421 V HA -0.022 4.098 4.120 0.000 0.000 0.260 421 V C 2.557 178.513 176.094 -0.230 0.000 1.100 421 V CA 2.249 64.543 62.300 -0.011 0.000 1.122 421 V CB -0.307 31.544 31.823 0.047 0.000 0.721 421 V HN 1.014 nan 8.190 nan 0.000 0.483 422 S N 0.289 115.771 115.700 -0.364 0.000 2.522 422 S HA 0.119 4.589 4.470 0.000 0.000 0.227 422 S C 1.700 176.182 174.600 -0.197 0.000 0.986 422 S CA 1.082 58.912 58.200 -0.617 0.000 0.929 422 S CB -0.572 62.260 63.200 -0.613 0.000 0.769 422 S HN 0.596 nan 8.310 nan 0.000 0.529 423 L N 0.712 121.885 121.223 -0.084 0.000 2.341 423 L HA 0.269 4.609 4.340 0.000 0.000 0.214 423 L C 0.764 177.637 176.870 0.005 0.000 1.115 423 L CA 0.116 54.946 54.840 -0.016 0.000 0.820 423 L CB -0.460 41.601 42.059 0.002 0.000 0.944 423 L HN 0.258 nan 8.230 nan 0.000 0.452 424 L N 1.121 122.351 121.223 0.012 0.000 2.483 424 L HA 0.009 4.349 4.340 0.000 0.000 0.276 424 L C 0.079 176.976 176.870 0.046 0.000 1.213 424 L CA -0.092 54.773 54.840 0.042 0.000 0.843 424 L CB -0.114 41.988 42.059 0.071 0.000 1.107 424 L HN 0.239 nan 8.230 nan 0.000 0.487 425 N N 3.035 121.743 118.700 0.013 0.000 2.472 425 N HA 0.319 5.059 4.740 0.000 0.000 0.277 425 N C -2.328 173.122 175.510 -0.100 0.000 1.081 425 N CA -1.170 51.854 53.050 -0.043 0.000 0.973 425 N CB 0.549 39.018 38.487 -0.031 0.000 1.105 425 N HN 0.388 nan 8.380 nan 0.000 0.470 426 P HA 0.237 nan 4.420 nan 0.000 0.274 426 P C -2.488 174.724 177.300 -0.146 0.000 1.231 426 P CA -1.002 61.781 63.100 -0.528 0.000 0.790 426 P CB -0.290 30.696 31.700 -1.189 0.000 0.951 427 P HA 0.028 nan 4.420 nan 0.000 0.268 427 P C 0.741 178.144 177.300 0.173 0.000 1.205 427 P CA 0.115 63.307 63.100 0.153 0.000 0.771 427 P CB 0.735 32.604 31.700 0.281 0.000 0.858 428 E N 1.597 121.869 120.200 0.121 0.000 2.106 428 E HA -0.060 4.291 4.350 0.000 0.000 0.192 428 E C 0.349 177.057 176.600 0.180 0.000 0.984 428 E CA 0.739 57.205 56.400 0.111 0.000 0.806 428 E CB -0.424 29.313 29.700 0.061 0.000 0.750 428 E HN 0.553 nan 8.360 nan 0.000 0.458 429 T N -2.416 112.205 114.554 0.112 0.000 2.906 429 T HA 0.459 4.809 4.350 0.000 0.000 0.295 429 T C 0.238 174.830 174.700 -0.179 0.000 1.075 429 T CA -0.923 61.180 62.100 0.004 0.000 1.005 429 T CB 1.694 70.570 68.868 0.012 0.000 1.136 429 T HN -0.045 nan 8.240 nan 0.000 0.498 430 L N 0.789 121.810 121.223 -0.336 0.000 2.316 430 L HA 0.385 4.725 4.340 0.000 0.000 0.207 430 L C 0.575 177.262 176.870 -0.306 0.000 1.070 430 L CA 0.800 55.365 54.840 -0.458 0.000 0.820 430 L CB -1.443 40.322 42.059 -0.490 0.000 0.992 430 L HN 0.973 nan 8.230 nan 0.000 0.466 431 N N -0.541 118.062 118.700 -0.163 0.000 2.756 431 N HA -0.195 4.545 4.740 0.000 0.000 0.248 431 N C -0.714 174.752 175.510 -0.073 0.000 1.062 431 N CA 0.402 53.405 53.050 -0.079 0.000 0.696 431 N CB -1.851 36.625 38.487 -0.018 0.000 0.946 431 N HN 0.216 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.166 121.223 -0.096 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 432 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502